Ba122 0 CXZ TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 4 0.09443 0.00000 -0.04065 0.00000 0.09443 0.00000 0.09443 0.00000 0.04065 5.29483 0.00000 5.29483 0.00000 10.58965 0.00000 -12.29910 0.00000 12.29910 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.478594E+00 0.125188E+00 0.123161E+00 0.333582E+00 0.211617E-01 3 3 3 1 0.570986E+00 0.115717E+00 -0.906972E-01 -0.324998E+00 0.147083E-01 2 2 2 2 0.161953E+00 -0.138091E+00 -0.630953E+00 -0.543165E+00 0.833073E+00 0 0 0 3 0.750955E+00 0.766805E+00 -0.598293E-01 -0.294218E+00 0.446768E-02 0 0 0 4 0.861211E+00 0.129877E+01 -0.406805E-01 -0.264625E+00 0.164443E-02 0 0 0 5 0.950399E+00 0.186488E+01 -0.309484E-01 -0.244922E+00 0.813004E-03 0 0 0 6 0.102901E+01 0.247289E+01 -0.248089E-01 -0.229737E+00 0.459805E-03 0 0 0 7 0.110068E+01 0.312290E+01 -0.205491E-01 -0.217337E+00 0.282721E-03 0 0 0 8 0.116722E+01 0.381358E+01 -0.174201E-01 -0.206877E+00 0.184429E-03 0 0 0 9 0.122972E+01 0.454327E+01 -0.150298E-01 -0.197862E+00 0.125838E-03 0 0 0 10 0.128890E+01 0.531035E+01 -0.131494E-01 -0.189967E+00 0.889780E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.446875E-01 0.726220E-01 0.722771E-01 -0.523908E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87054 3.38283 0.00000 LO COEFFICIENT: l,A,B,C 1 0.79482 5.00379 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07759 0.00000 0.99139 LO COEFFICIENT: l,A,B,C 2 0.97364 0.24991 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 85 :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0002: E( 2)= 0.3950 E(BOTTOM)= 0.150 E(TOP)= 0.640 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.478566E+00 0.125257E+00 0.123169E+00 0.333583E+00 0.211644E-01 3 3 3 1 0.570966E+00 0.115652E+00 -0.907037E-01 -0.325000E+00 0.147089E-01 2 2 2 2 0.161776E+00 -0.138235E+00 -0.631074E+00 -0.543094E+00 0.833378E+00 0 0 0 3 0.750943E+00 0.766750E+00 -0.598318E-01 -0.294221E+00 0.446812E-02 0 0 0 4 0.861203E+00 0.129872E+01 -0.406814E-01 -0.264626E+00 0.164452E-02 0 0 0 5 0.950393E+00 0.186484E+01 -0.309489E-01 -0.244923E+00 0.813036E-03 0 0 0 6 0.102901E+01 0.247285E+01 -0.248092E-01 -0.229738E+00 0.459819E-03 0 0 0 7 0.110068E+01 0.312287E+01 -0.205493E-01 -0.217338E+00 0.282727E-03 0 0 0 8 0.116722E+01 0.381355E+01 -0.174202E-01 -0.206878E+00 0.184433E-03 0 0 0 9 0.122972E+01 0.454324E+01 -0.150299E-01 -0.197862E+00 0.125840E-03 0 0 0 10 0.128890E+01 0.531032E+01 -0.131495E-01 -0.189967E+00 0.889791E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.443281E-01 0.731561E-01 0.726788E-01 -0.523948E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87055 3.38246 0.00000 LO COEFFICIENT: l,A,B,C 1 0.79484 5.00341 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07697 0.00000 0.99145 LO COEFFICIENT: l,A,B,C 2 0.97369 0.24961 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 85 :E2_0003: E( 2)= -2.0400 E(BOTTOM)= -2.100 E(TOP)= -1.980 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.160 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.517447E+00 0.129495E+00 0.152285E+00 0.391884E+00 0.239957E-01 3 3 3 1 0.529974E+00 -0.200480E+00 -0.136785E+00 -0.368112E+00 0.190378E-01 2 2 2 2 0.600615E-01 -0.108272E+00 -0.119319E+01 -0.155487E+01 0.171709E+01 0 0 0 3 0.871289E+00 0.917995E+00 -0.613791E-01 -0.320040E+00 0.341572E-02 0 0 0 4 0.101509E+01 0.166029E+01 -0.400285E-01 -0.284660E+00 0.113675E-02 0 0 0 5 0.112678E+01 0.243750E+01 -0.299760E-01 -0.262300E+00 0.540826E-03 0 0 0 6 0.122365E+01 0.326696E+01 -0.238288E-01 -0.245436E+00 0.299601E-03 0 0 0 7 0.131119E+01 0.415077E+01 -0.196368E-01 -0.231832E+00 0.181880E-03 0 0 0 8 0.139204E+01 0.508796E+01 -0.165907E-01 -0.220446E+00 0.117644E-03 0 0 0 9 0.146771E+01 0.607679E+01 -0.142805E-01 -0.210683E+00 0.797948E-04 0 0 0 10 0.153919E+01 0.711533E+01 -0.124725E-01 -0.202167E+00 0.561788E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.320365E+00 0.556305E+00 0.979896E+00 0.308818E-01 0 3 0 2 -0.724570E+00 -0.427668E+00 0.199823E+00 0.126919E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.88490 3.00681 0.00000 LO COEFFICIENT: l,A,B,C 0 1.50179 0.00000 -2.42565 LO COEFFICIENT: l,A,B,C 1 0.88189 3.41689 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99783 0.05023 0.00000 LO COEFFICIENT: l,A,B,C 2 0.98058 0.00000 0.08128 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 3 = 195 :E0_0004: E( 0)= -1.5050 E(BOTTOM)= -2.070 E(TOP)= -0.940 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.2750 E(BOTTOM)= -1.130 E(TOP)= 0.580 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.183936E+00 -0.260902E+00 -0.308496E+00 -0.432277E+00 0.162868E+00 4 4 4 1 -0.225196E+00 0.326117E+00 0.243233E+00 0.358300E+00 0.100941E+00 3 3 3 2 0.482922E+00 0.183110E-01 -0.122070E+00 -0.335970E+00 0.240386E-01 2 2 2 3 0.488558E+00 0.258145E+00 -0.243088E+00 -0.455970E+00 0.165223E+00 0 0 0 4 0.760142E+00 0.961754E+00 -0.501023E-01 -0.273879E+00 0.324281E-02 0 0 0 5 0.860660E+00 0.150595E+01 -0.350312E-01 -0.247196E+00 0.127725E-02 0 0 0 6 0.942205E+00 0.207130E+01 -0.271076E-01 -0.229398E+00 0.657407E-03 0 0 0 7 0.101392E+01 0.266725E+01 -0.220269E-01 -0.215735E+00 0.384050E-03 0 0 0 8 0.107919E+01 0.329566E+01 -0.184543E-01 -0.204596E+00 0.242748E-03 0 0 0 9 0.113976E+01 0.395650E+01 -0.157982E-01 -0.195197E+00 0.162186E-03 0 0 0 10 0.119665E+01 0.464908E+01 -0.137464E-01 -0.187082E+00 0.113001E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.355425E+00 -0.589438E+00 0.696502E+00 0.288248E+00 0 5 0 1 -0.755984E-01 0.510088E+00 0.980530E+00 0.623663E-01 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.97225 0.57969 0.00000 LO COEFFICIENT: l,A,B,C 0 0.70911 0.00000 0.36697 LO COEFFICIENT: l,A,B,C 1 0.95936 0.88821 0.00000 LO COEFFICIENT: l,A,B,C 1 0.49802 0.00000 -1.48353 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 4 = 103 CPTIME ATPAR = 0.1 R-MT= 2.3900000 2.3900000 2.1200000 2.5000000 FRACTIONAL VOLUME WITHIN MT= 0.0414616 0.0414616 0.0289374 0.0474539 ONE/UNIT CELL VOLUME= 0.725042435E-03 LATTICE CONSTANTS ARE: 10.58965 10.58965 24.59820 alloc Warp 2.2 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01109 K= 0 0 2 IND= 2 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.00513 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.00513 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 1 IND= 4 1. WAVE= 1 0 -1 TAUP= 1.00000 WARPING= 0.00001 2. WAVE= -1 0 1 TAUP= 1.00000 WARPING= 0.00001 3. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.00001 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.00001 K= 0 -1 2 IND= 4 1. WAVE= 0 1 -2 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 -2 TAUP= 0.00000 WARPING= 0.00000 3. WAVE= 0 1 2 TAUP= 0.00000 WARPING= 0.00000 4. WAVE= 0 -1 2 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 1 IND= 8 1. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= 0.00308 2. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= 0.00308 3. WAVE= -1 1 1 TAUP= 1.00000 WARPING= 0.00308 4. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= 0.00308 5. WAVE= 1 -1 1 TAUP= -1.00000 WARPING= -0.00308 6. WAVE= -1 1 -1 TAUP= -1.00000 WARPING= -0.00308 7. WAVE= -1 -1 -1 TAUP= -1.00000 WARPING= -0.00308 8. WAVE= 1 1 1 TAUP= -1.00000 WARPING= -0.00308 K= -1 0 3 IND= 4 1. WAVE= 1 0 -3 TAUP= 1.00000 WARPING= 0.00000 2. WAVE= -1 0 3 TAUP= 1.00000 WARPING= 0.00000 3. WAVE= 1 0 3 TAUP= 1.00000 WARPING= 0.00000 4. WAVE= -1 0 -3 TAUP= 1.00000 WARPING= 0.00000 K= 0 0 4 IND= 2 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00784 2. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00784 Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 141 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5751.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5882.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 2614.426 Mflops Seclr4(Backtransform (CPU)) : 0.050 1329.016 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 1373 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3830377 -3.3823863 -3.3813931 -3.3807607 -3.3772532 -3.3767412 -3.3755867 -3.3751036 -3.3721690 -3.3715853 -3.3715158 -3.3709769 -2.0354782 -2.0354103 -2.0352867 -2.0352611 -2.0352547 -2.0351987 -2.0351347 -2.0351265 -2.0351159 -2.0351097 -2.0348990 -2.0348963 -2.0344053 -2.0343926 -2.0343205 -2.0341855 -2.0341372 -2.0340861 -2.0340106 -2.0339943 -1.4885715 -1.4790221 -0.4313719 -0.4308172 -0.4257635 -0.3862429 -0.3806151 -0.3806079 -0.3410271 -0.2410509 -0.2236723 -0.2038086 0.1555144 0.1717279 0.1822371 0.2748797 0.2869633 0.2882002 0.2956276 0.2992143 0.3264153 0.3390368 0.3550420 0.3552556 0.3710956 0.3721042 0.3844443 0.3888533 0.4296455 0.4315487 0.4348431 0.4412791 0.4537813 0.4556186 0.4732024 0.4737840 0.4927841 0.4937525 0.5154552 0.5369145 0.5465303 0.5879328 0.6940977 0.7004551 0.7013279 0.7538461 0.7670316 0.8229434 0.8281382 0.8541106 0.8795155 0.9340431 0.9342733 0.9368885 0.9403470 0.9513593 0.9724434 0.9808357 1.0270898 1.0993052 1.0994002 1.1023174 1.1053480 1.1239613 1.1332412 1.1535078 1.1545323 1.1561340 1.1595604 1.1619334 1.1619586 1.1740743 1.1776162 1.1805713 1.1886580 1.2081867 1.2084292 1.2376501 1.2603786 1.2726803 1.3127703 1.3775788 1.3775870 1.4449825 1.4465709 1.4821893 1.5005718 1.5059065 1.5097498 1.5308432 1.5423951 1.5608396 1.5611275 1.5636180 1.6005520 1.6139557 1.6342856 1.6399251 1.7237239 1.7309470 1.7606140 1.7961961 1.8691561 1.8802155 1.9236963 1.9354501 1.9371998 1.9981276 1.9982660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5751.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5882.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 2654.648 Mflops Seclr4(Backtransform (CPU)) : 0.040 1673.052 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.08333 0.00000 0.08333 2 MATRIX SIZE 1373 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3830280 -3.3823963 -3.3812935 -3.3806646 -3.3772458 -3.3767490 -3.3756855 -3.3751965 -3.3721591 -3.3715775 -3.3715232 -3.3709850 -2.0354395 -2.0353853 -2.0352775 -2.0352688 -2.0352650 -2.0352382 -2.0351325 -2.0351129 -2.0350914 -2.0350772 -2.0349355 -2.0349150 -2.0343813 -2.0343721 -2.0342794 -2.0342707 -2.0341049 -2.0340950 -2.0340320 -2.0340004 -1.4884046 -1.4791802 -0.4309873 -0.4305727 -0.4253498 -0.3867260 -0.3848515 -0.3815577 -0.3351999 -0.2398014 -0.2260522 -0.2052734 0.1593817 0.1752651 0.1839630 0.2752143 0.2837622 0.2887518 0.2960067 0.2999831 0.3278056 0.3374618 0.3501021 0.3559333 0.3684280 0.3704539 0.3852774 0.3890166 0.4306565 0.4308380 0.4344559 0.4395467 0.4535575 0.4599306 0.4719709 0.4743256 0.4867897 0.4913524 0.5202041 0.5405428 0.5464757 0.5882805 0.6775615 0.6921957 0.7036502 0.7740778 0.7746750 0.8249103 0.8373231 0.8628613 0.8754364 0.9256589 0.9269440 0.9311253 0.9478499 0.9561730 0.9757103 0.9891333 1.0163337 1.0795040 1.0945827 1.0996403 1.1164380 1.1226561 1.1328364 1.1480070 1.1507297 1.1547021 1.1552387 1.1554680 1.1662063 1.1717804 1.1776830 1.1794907 1.1835754 1.2157302 1.2205209 1.2219069 1.2645883 1.2729933 1.3371808 1.3505569 1.3808852 1.4343443 1.4561032 1.4604661 1.4803905 1.4926291 1.5195503 1.5501370 1.5621548 1.5640880 1.5711150 1.5931276 1.5969534 1.6214135 1.6431610 1.6448333 1.7337622 1.7483970 1.7621963 1.7865083 1.8316560 1.8905864 1.9153112 1.9163538 1.9351301 1.9639365 1.9810379 1.9904666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5714.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5979.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2678.493 Mflops Seclr4(Backtransform (CPU)) : 0.040 1677.479 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.16667 0.00000 0.16667 3 MATRIX SIZE 1370 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829978 -3.3824270 -3.3810024 -3.3803812 -3.3772237 -3.3767705 -3.3759711 -3.3754759 -3.3721326 -3.3715552 -3.3715474 -3.3710086 -2.0354439 -2.0353292 -2.0352838 -2.0352660 -2.0352567 -2.0352349 -2.0351384 -2.0351167 -2.0350998 -2.0350838 -2.0349525 -2.0349349 -2.0343791 -2.0343626 -2.0342930 -2.0342796 -2.0341170 -2.0340766 -2.0340578 -2.0339969 -1.4879160 -1.4796450 -0.4313098 -0.4282176 -0.4240407 -0.3934717 -0.3882493 -0.3843024 -0.3221050 -0.2372087 -0.2316564 -0.2091948 0.1693163 0.1850016 0.1891695 0.2710487 0.2809089 0.2903313 0.2966715 0.3019824 0.3314510 0.3323516 0.3362666 0.3569985 0.3592667 0.3696681 0.3876264 0.3877400 0.4302492 0.4333141 0.4336369 0.4370333 0.4529090 0.4684858 0.4703128 0.4757240 0.4801991 0.4844916 0.5276164 0.5463200 0.5504208 0.5888116 0.6461448 0.6829674 0.7097218 0.7895398 0.7975561 0.8280516 0.8623031 0.8833513 0.8882863 0.9000596 0.9094724 0.9229399 0.9458690 0.9697637 0.9741744 0.9926851 1.0253920 1.0625401 1.0627658 1.0966668 1.1022188 1.1309990 1.1351430 1.1382688 1.1438118 1.1483538 1.1489235 1.1511434 1.1565800 1.1729587 1.1763837 1.1818312 1.1914835 1.2080018 1.2331881 1.2354595 1.2688285 1.2707602 1.3164234 1.3574757 1.3911210 1.4097117 1.4355807 1.4449779 1.4536100 1.4827230 1.5270718 1.5700875 1.5714193 1.5749502 1.6075911 1.6155208 1.6448694 1.6494127 1.6546856 1.6675792 1.7597107 1.7654693 1.7704361 1.7813323 1.7861018 1.8664324 1.8736348 1.8930063 1.9120510 1.9381583 1.9502948 1.9503556 1.9933580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5714.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5979.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2678.493 Mflops Seclr4(Backtransform (CPU)) : 0.040 1700.941 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.25000 0.00000 0.25000 4 MATRIX SIZE 1370 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829506 -3.3824739 -3.3805409 -3.3799320 -3.3771879 -3.3768061 -3.3764283 -3.3759187 -3.3720937 -3.3715860 -3.3715206 -3.3710431 -2.0354241 -2.0353276 -2.0353173 -2.0352641 -2.0352497 -2.0352469 -2.0351357 -2.0351155 -2.0350884 -2.0350801 -2.0349799 -2.0349545 -2.0343728 -2.0343453 -2.0343001 -2.0342843 -2.0341265 -2.0340794 -2.0340583 -2.0340040 -1.4871413 -1.4803872 -0.4313149 -0.4244367 -0.4217449 -0.4024022 -0.3909767 -0.3886136 -0.3065636 -0.2421947 -0.2308384 -0.2143543 0.1811997 0.1979380 0.1982813 0.2597536 0.2845896 0.2924017 0.2961656 0.3043638 0.3165934 0.3244986 0.3365760 0.3476656 0.3564911 0.3706956 0.3849339 0.3919221 0.4322852 0.4325287 0.4357539 0.4362034 0.4518716 0.4632150 0.4644155 0.4741836 0.4849684 0.4958991 0.5334037 0.5461087 0.5646548 0.5874909 0.6219916 0.6683822 0.7187286 0.7993837 0.8022832 0.8380342 0.8683642 0.8689631 0.8985945 0.9131026 0.9169325 0.9285392 0.9416047 0.9470845 0.9642480 1.0004468 1.0444914 1.0549172 1.0668335 1.0918313 1.0932408 1.0965227 1.1130813 1.1348857 1.1474647 1.1506120 1.1507998 1.1545034 1.1642099 1.1698840 1.1752050 1.1847193 1.1990285 1.2164977 1.2412300 1.2530596 1.2647179 1.2654010 1.3061822 1.3317606 1.3731095 1.3922498 1.4072904 1.4371916 1.4424558 1.4985112 1.5153938 1.5352498 1.5805815 1.6151765 1.6156823 1.6674599 1.6699386 1.6845721 1.6914146 1.6986860 1.7607462 1.7630670 1.7730923 1.7746421 1.8110913 1.8280006 1.8304348 1.8780823 1.8920478 1.9078056 1.9334513 1.9574451 1.9760853 1.9968552 1.9970196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6162.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5751.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 2634.384 Mflops Seclr4(Backtransform (CPU)) : 0.040 1696.616 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.00000 0.33333 5 MATRIX SIZE 1373 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3828909 -3.3825345 -3.3799426 -3.3793492 -3.3771448 -3.3770199 -3.3768498 -3.3764969 -3.3720477 -3.3716330 -3.3714813 -3.3710836 -2.0354091 -2.0353316 -2.0353206 -2.0352791 -2.0352745 -2.0352533 -2.0351451 -2.0351245 -2.0351068 -2.0350642 -2.0350147 -2.0349583 -2.0343430 -2.0343134 -2.0342921 -2.0342729 -2.0341349 -2.0340906 -2.0340530 -2.0340229 -1.4861363 -1.4813598 -0.4304629 -0.4194427 -0.4189695 -0.4097069 -0.3949975 -0.3941359 -0.2911749 -0.2507064 -0.2272914 -0.2192334 0.1910265 0.2095603 0.2103206 0.2514136 0.2881891 0.2905517 0.2915132 0.3008584 0.3060342 0.3186363 0.3370885 0.3426394 0.3532011 0.3702183 0.3870872 0.3979106 0.4299219 0.4356795 0.4364017 0.4370003 0.4506104 0.4550291 0.4568375 0.4630858 0.5030426 0.5212811 0.5371303 0.5459575 0.5811177 0.5812763 0.6090218 0.6483200 0.7319239 0.7899752 0.7951776 0.8367407 0.8465804 0.8658375 0.8920472 0.9085099 0.9092590 0.9476732 0.9495752 0.9538085 0.9773043 1.0047797 1.0550791 1.0568029 1.0628271 1.0791926 1.0829435 1.1052196 1.1221254 1.1384973 1.1463172 1.1502248 1.1560396 1.1563511 1.1577635 1.1718141 1.1796747 1.1923935 1.2162632 1.2277065 1.2412654 1.2541909 1.2598034 1.2697413 1.3003882 1.3145246 1.3283201 1.3582617 1.4100006 1.4110996 1.4276694 1.4805236 1.5029557 1.5229279 1.5916444 1.6164472 1.6535894 1.6640649 1.6770968 1.6910325 1.7293310 1.7521477 1.7559747 1.7629511 1.7792576 1.7875506 1.7991910 1.8263392 1.8610095 1.8617746 1.8746987 1.8912753 1.9343435 1.9526119 1.9547238 1.9889801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5764.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6032.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2723.298 Mflops Seclr4(Backtransform (CPU)) : 0.040 1687.289 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.41667 0.00000 0.41667 6 MATRIX SIZE 1374 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3828298 -3.3825959 -3.3792543 -3.3786779 -3.3777033 -3.3771638 -3.3771024 -3.3768929 -3.3720057 -3.3716746 -3.3714453 -3.3711191 -2.0354004 -2.0353429 -2.0353257 -2.0352816 -2.0352652 -2.0352626 -2.0351426 -2.0351193 -2.0351000 -2.0350752 -2.0350505 -2.0349715 -2.0343385 -2.0343162 -2.0343039 -2.0342844 -2.0341511 -2.0340896 -2.0340583 -2.0340503 -1.4849725 -1.4824998 -0.4283304 -0.4201915 -0.4135277 -0.4105339 -0.4004364 -0.4001135 -0.2778020 -0.2588508 -0.2251359 -0.2225652 0.1980312 0.2104597 0.2262591 0.2552594 0.2671125 0.2812059 0.2980514 0.3018967 0.3061547 0.3144225 0.3330847 0.3451759 0.3512687 0.3648846 0.3976831 0.4057056 0.4237855 0.4268961 0.4392353 0.4431771 0.4493847 0.4499264 0.4501643 0.4552741 0.5227788 0.5389822 0.5464600 0.5532730 0.5682197 0.5975349 0.6039082 0.6244956 0.7510339 0.7678750 0.7745793 0.8051697 0.8573730 0.8728406 0.8869841 0.9097371 0.9108476 0.9305732 0.9337904 0.9514737 1.0169925 1.0278509 1.0479882 1.0548656 1.0637791 1.0712408 1.0964176 1.1218837 1.1317079 1.1320113 1.1474376 1.1515533 1.1564913 1.1577160 1.1782549 1.1783102 1.1862023 1.1989134 1.2347827 1.2364354 1.2379622 1.2475329 1.2513916 1.2840196 1.2876990 1.2923129 1.3250426 1.3298972 1.3660179 1.3802881 1.4483541 1.4500042 1.4811054 1.4954228 1.6065835 1.6391576 1.6511584 1.6606901 1.6864931 1.6939854 1.7465169 1.7499637 1.7536812 1.7559511 1.7932940 1.8040031 1.8124690 1.8470923 1.8696775 1.8822018 1.8963727 1.9011327 1.9081575 1.9405828 1.9653976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6257.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6111.795 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2759.131 Mflops Seclr4(Backtransform (CPU)) : 0.040 1713.960 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.50000 0.00000 0.50000 7 MATRIX SIZE 1380 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3827970 -3.3826292 -3.3786742 -3.3782807 -3.3781176 -3.3777239 -3.3770816 -3.3769134 -3.3719872 -3.3716921 -3.3714305 -3.3711353 -2.0353641 -2.0353641 -2.0352915 -2.0352890 -2.0352811 -2.0352810 -2.0351237 -2.0351236 -2.0351087 -2.0351076 -2.0350446 -2.0350434 -2.0343381 -2.0343381 -2.0343060 -2.0343059 -2.0341242 -2.0341242 -2.0340588 -2.0340588 -1.4837318 -1.4837318 -0.4247496 -0.4247447 -0.4070524 -0.4070523 -0.4057154 -0.4057126 -0.2673201 -0.2673023 -0.2241094 -0.2241092 0.2043967 0.2044050 0.2454197 0.2454794 0.2678744 0.2678939 0.3044972 0.3046245 0.3065520 0.3065553 0.3381552 0.3381678 0.3578259 0.3579657 0.4122292 0.4124101 0.4146900 0.4149592 0.4439494 0.4440858 0.4486712 0.4488478 0.4493941 0.4495222 0.5370221 0.5371709 0.5525266 0.5526397 0.5857902 0.5858441 0.6092677 0.6093056 0.7594716 0.7594976 0.7759584 0.7759833 0.8698000 0.8698212 0.9006157 0.9006215 0.9199534 0.9199837 0.9312147 0.9312316 1.0336722 1.0336845 1.0577124 1.0577257 1.0696470 1.0696733 1.0942365 1.0942468 1.1495094 1.1495276 1.1520651 1.1520670 1.1611658 1.1611702 1.1774497 1.1774570 1.1953465 1.1953568 1.2363647 1.2363957 1.2444108 1.2444272 1.2644935 1.2645288 1.2993042 1.2993088 1.3109015 1.3109192 1.3556199 1.3556277 1.4578032 1.4578104 1.4656318 1.4656356 1.6292333 1.6292809 1.6499947 1.6500073 1.6978982 1.6979033 1.7490848 1.7491014 1.7648205 1.7648573 1.7795364 1.7795399 1.8447624 1.8447685 1.8784628 1.8784812 1.9223100 1.9223285 1.9350012 1.9350039 1.9661898 1.9661970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 141 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5827.473 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5827.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 2648.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 1675.821 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.09091 0.00000 8 MATRIX SIZE 1379 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3829211 -3.3822719 -3.3813797 -3.3807732 -3.3773710 -3.3768533 -3.3755781 -3.3751136 -3.3721560 -3.3715977 -3.3715039 -3.3709877 -2.0354739 -2.0353611 -2.0352900 -2.0352873 -2.0352475 -2.0352364 -2.0351439 -2.0351227 -2.0351111 -2.0350929 -2.0349216 -2.0348920 -2.0344112 -2.0343810 -2.0343026 -2.0342713 -2.0340984 -2.0340681 -2.0340610 -2.0340105 -1.4883736 -1.4792105 -0.4316424 -0.4298897 -0.4247599 -0.3866673 -0.3856451 -0.3817290 -0.3351163 -0.2413362 -0.2242464 -0.2049501 0.1584029 0.1752426 0.1797936 0.2759305 0.2842466 0.2878358 0.2976012 0.3015383 0.3280943 0.3380361 0.3491070 0.3557136 0.3704004 0.3737293 0.3865594 0.3884993 0.4083156 0.4305255 0.4346776 0.4480033 0.4553053 0.4706374 0.4717197 0.4824635 0.4864745 0.4897261 0.5210001 0.5370241 0.5501428 0.5877225 0.6791930 0.6927887 0.7038555 0.7681813 0.7753412 0.8252616 0.8294506 0.8642411 0.8710811 0.9022863 0.9262434 0.9300301 0.9511357 0.9561107 0.9578427 1.0016651 1.0301174 1.0791956 1.0964719 1.1115805 1.1233425 1.1285761 1.1288379 1.1487302 1.1508482 1.1515901 1.1521681 1.1548119 1.1642731 1.1752928 1.1791403 1.1882159 1.1916203 1.2153219 1.2234038 1.2420900 1.2636891 1.2683980 1.3117879 1.3450220 1.3788927 1.4329485 1.4379611 1.4640320 1.4866584 1.5092485 1.5123405 1.5148556 1.5550921 1.5601333 1.5634709 1.5921780 1.6014288 1.6204268 1.6458025 1.6514521 1.7413107 1.7447366 1.7977005 1.8007650 1.8369807 1.8730434 1.8850464 1.9196098 1.9584039 1.9900639 1.9979745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 5439.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5802.155 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 2597.980 Mflops Seclr4(Backtransform (CPU)) : 0.040 1694.665 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.08333 0.09091 0.08333 9 MATRIX SIZE 1377 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3829105 -3.3822822 -3.3812801 -3.3806776 -3.3773629 -3.3768622 -3.3756758 -3.3752066 -3.3721476 -3.3715897 -3.3715121 -3.3709964 -2.0354460 -2.0353690 -2.0352842 -2.0352670 -2.0352669 -2.0352510 -2.0351337 -2.0351220 -2.0351070 -2.0350887 -2.0349304 -2.0349262 -2.0343759 -2.0343658 -2.0342951 -2.0342741 -2.0340980 -2.0340858 -2.0340619 -2.0340087 -1.4882129 -1.4793618 -0.4336453 -0.4272590 -0.4243544 -0.3912128 -0.3871105 -0.3801015 -0.3304636 -0.2400587 -0.2266425 -0.2064259 0.1621614 0.1786870 0.1815684 0.2758321 0.2826098 0.2872106 0.2976752 0.3023818 0.3295680 0.3364165 0.3472670 0.3533825 0.3692355 0.3700251 0.3863287 0.3886770 0.4119906 0.4314563 0.4341755 0.4482497 0.4528632 0.4704832 0.4723600 0.4823160 0.4842594 0.4845431 0.5258248 0.5410995 0.5503331 0.5859715 0.6759536 0.6919611 0.6929908 0.7755913 0.7901236 0.8255806 0.8385932 0.8604524 0.8833485 0.8908243 0.9286401 0.9352960 0.9457280 0.9522280 0.9614001 1.0047957 1.0362530 1.0613816 1.1043244 1.1103119 1.1142840 1.1180171 1.1280511 1.1334380 1.1430418 1.1542975 1.1576783 1.1579842 1.1698327 1.1718404 1.1740509 1.1801764 1.1991829 1.2209004 1.2226458 1.2306679 1.2669646 1.2696545 1.3371710 1.3452066 1.3566886 1.4136499 1.4250360 1.4725999 1.4749681 1.5033132 1.5371156 1.5476898 1.5511999 1.5636927 1.5820669 1.6091645 1.6161388 1.6279242 1.6337676 1.6472461 1.7330710 1.7608084 1.7827582 1.8055310 1.8104663 1.8770440 1.8908345 1.9144738 1.9536611 1.9712283 1.9764498 1.9790878 1.9922654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1371 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1371 128 allocate hpanel 1.3 MB dimensions 1371 128 allocate spanelus 1.3 MB dimensions 1371 128 allocate slen 1.3 MB dimensions 1371 128 allocate x2 1.3 MB dimensions 1371 128 allocate legendre 17.4 MB dimensions 1371 13 128 allocate al,bl (row) 0.5 MB dimensions 1371 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1371 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1371 4 allocate phsc 0.0 MB dimensions 1371 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5726.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5726.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 2643.064 Mflops Seclr4(Backtransform (CPU)) : 0.040 1691.677 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.16667 0.09091 0.16667 10 MATRIX SIZE 1371 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828803 -3.3823117 -3.3809898 -3.3803940 -3.3773389 -3.3768851 -3.3759613 -3.3754860 -3.3721210 -3.3715671 -3.3715366 -3.3710195 -2.0354354 -2.0353548 -2.0352860 -2.0352627 -2.0352610 -2.0352379 -2.0351256 -2.0351240 -2.0351052 -2.0350813 -2.0349518 -2.0349468 -2.0343779 -2.0343630 -2.0342950 -2.0342836 -2.0341144 -2.0340774 -2.0340514 -2.0339997 -1.4877427 -1.4798063 -0.4356297 -0.4232612 -0.4230950 -0.4001056 -0.3885161 -0.3808282 -0.3188973 -0.2371504 -0.2325267 -0.2103762 0.1717618 0.1868817 0.1881438 0.2699650 0.2816932 0.2885625 0.2979336 0.3040762 0.3313952 0.3332808 0.3349485 0.3533192 0.3588949 0.3697592 0.3850685 0.3903133 0.4195890 0.4320232 0.4350045 0.4457930 0.4500869 0.4669461 0.4736519 0.4774150 0.4790370 0.4870114 0.5340572 0.5504526 0.5522085 0.5812214 0.6559612 0.6806705 0.7002446 0.7894397 0.8077039 0.8242349 0.8612338 0.8719998 0.8727984 0.9097271 0.9104330 0.9282916 0.9494372 0.9502178 0.9898008 0.9898139 1.0438844 1.0477779 1.0706946 1.1017541 1.1093444 1.1148766 1.1286913 1.1303595 1.1316685 1.1444001 1.1447062 1.1613115 1.1618949 1.1698154 1.1779944 1.1892097 1.1993148 1.2163796 1.2321648 1.2415603 1.2662799 1.2714104 1.3192990 1.3437390 1.3590267 1.3848620 1.4201321 1.4574356 1.4743644 1.4986442 1.5511912 1.5657136 1.5678099 1.5987808 1.6118517 1.6128477 1.6445366 1.6518363 1.6549708 1.6601638 1.7193200 1.7594381 1.7662039 1.7922019 1.8018333 1.8667850 1.8785716 1.9086540 1.9278689 1.9332333 1.9348326 1.9602508 1.9886090 1.9925076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5739.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6149.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2732.943 Mflops Seclr4(Backtransform (CPU)) : 0.030 2258.861 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.25000 0.09091 0.25000 11 MATRIX SIZE 1372 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828333 -3.3823592 -3.3805290 -3.3799445 -3.3773029 -3.3769203 -3.3764168 -3.3759290 -3.3720821 -3.3715753 -3.3715327 -3.3710543 -2.0354341 -2.0353491 -2.0353123 -2.0352761 -2.0352562 -2.0352088 -2.0351337 -2.0351292 -2.0350972 -2.0350856 -2.0349802 -2.0349457 -2.0343656 -2.0343381 -2.0342938 -2.0342927 -2.0341142 -2.0340902 -2.0340327 -2.0339999 -1.4869973 -1.4805165 -0.4366913 -0.4210717 -0.4184909 -0.4088306 -0.3910571 -0.3839539 -0.3042693 -0.2422091 -0.2315679 -0.2155655 0.1831231 0.1956541 0.2008952 0.2584485 0.2852272 0.2912412 0.2974199 0.3052655 0.3153831 0.3243406 0.3386854 0.3469682 0.3530873 0.3711981 0.3832917 0.3941831 0.4273237 0.4302339 0.4379778 0.4405263 0.4504932 0.4615838 0.4626172 0.4708633 0.4878196 0.5004584 0.5403083 0.5521586 0.5664146 0.5746754 0.6370384 0.6654178 0.7141611 0.7952174 0.8087558 0.8310095 0.8511091 0.8620762 0.8884158 0.9243894 0.9244906 0.9401971 0.9442467 0.9475232 0.9744398 0.9991451 1.0372361 1.0436100 1.0739263 1.0864337 1.0933597 1.1069873 1.1123940 1.1267574 1.1278799 1.1439245 1.1541018 1.1654122 1.1684824 1.1691119 1.1743493 1.1856046 1.2056321 1.2282456 1.2414172 1.2523095 1.2625612 1.2659134 1.3106308 1.3125799 1.3471068 1.3732889 1.4056508 1.4556470 1.4648573 1.5020856 1.5357056 1.5389927 1.5810750 1.6125213 1.6269451 1.6497303 1.6681570 1.6847846 1.6871001 1.7031055 1.7306487 1.7458432 1.7593244 1.7916405 1.8205906 1.8267547 1.8391619 1.8908126 1.8995523 1.9049405 1.9173228 1.9811858 1.9828890 1.9971231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5789.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6203.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2713.839 Mflops Seclr4(Backtransform (CPU)) : 0.040 1692.205 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.09091 0.33333 12 MATRIX SIZE 1376 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827745 -3.3824185 -3.3799308 -3.3793612 -3.3772602 -3.3770087 -3.3769639 -3.3765080 -3.3720358 -3.3716218 -3.3714932 -3.3710948 -2.0354243 -2.0353308 -2.0353304 -2.0352919 -2.0352834 -2.0352345 -2.0351470 -2.0351264 -2.0351039 -2.0350830 -2.0350105 -2.0349736 -2.0343518 -2.0343110 -2.0342986 -2.0342664 -2.0341263 -2.0341022 -2.0340431 -2.0340214 -1.4860309 -1.4814477 -0.4364704 -0.4208292 -0.4136960 -0.4130125 -0.3948463 -0.3886549 -0.2894610 -0.2506755 -0.2279487 -0.2204332 0.1923657 0.2077016 0.2111842 0.2499370 0.2889417 0.2904707 0.2932624 0.2995820 0.3053438 0.3198748 0.3363103 0.3448261 0.3503662 0.3712179 0.3856934 0.4003072 0.4266160 0.4338814 0.4377803 0.4390277 0.4499821 0.4536753 0.4551121 0.4620124 0.5047983 0.5204003 0.5433777 0.5558336 0.5683204 0.5827094 0.6238663 0.6456975 0.7296270 0.7784539 0.8054796 0.8350308 0.8352849 0.8604263 0.8761097 0.9123677 0.9347256 0.9429749 0.9510141 0.9671916 0.9763261 1.0047138 1.0341537 1.0463065 1.0649088 1.0740747 1.1002659 1.1026833 1.1228416 1.1236845 1.1372612 1.1459584 1.1578475 1.1630323 1.1711500 1.1801170 1.1833750 1.1850185 1.2201638 1.2375722 1.2408993 1.2529952 1.2573184 1.2687887 1.2828782 1.3112481 1.3210423 1.3765580 1.3920619 1.4239639 1.4311312 1.4950776 1.4987268 1.5254500 1.5892601 1.6094362 1.6395952 1.6538346 1.6769066 1.7038278 1.7352032 1.7474542 1.7546076 1.7635296 1.7708476 1.7995175 1.8124649 1.8162161 1.8453268 1.8517662 1.8846870 1.9046626 1.9130611 1.9411900 1.9941268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6216.594 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5802.155 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 2698.677 Mflops Seclr4(Backtransform (CPU)) : 0.040 1706.516 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.41667 0.09091 0.41667 13 MATRIX SIZE 1377 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827130 -3.3824796 -3.3792428 -3.3786897 -3.3776929 -3.3772166 -3.3771750 -3.3770069 -3.3719950 -3.3716638 -3.3714567 -3.3711304 -2.0354151 -2.0353475 -2.0353023 -2.0353001 -2.0352842 -2.0352495 -2.0351401 -2.0351294 -2.0351103 -2.0350589 -2.0350462 -2.0349942 -2.0343240 -2.0343211 -2.0343068 -2.0342774 -2.0341351 -2.0341012 -2.0340440 -2.0340412 -1.4849128 -1.4825401 -0.4346768 -0.4261086 -0.4105836 -0.4070218 -0.3997040 -0.3943483 -0.2765928 -0.2585704 -0.2258608 -0.2236591 0.1987724 0.2109969 0.2229073 0.2501702 0.2722084 0.2842159 0.2960176 0.3030976 0.3040389 0.3169372 0.3317968 0.3438658 0.3525137 0.3663744 0.3954080 0.4086852 0.4191756 0.4302722 0.4379420 0.4432204 0.4484166 0.4490559 0.4493680 0.4552091 0.5249085 0.5380536 0.5437581 0.5608344 0.5687950 0.5982096 0.6143665 0.6227530 0.7421316 0.7544355 0.7911722 0.8154508 0.8524152 0.8640492 0.8640956 0.9094630 0.9233462 0.9427955 0.9488938 0.9599671 0.9845886 1.0140502 1.0320594 1.0486577 1.0759810 1.0844380 1.1138741 1.1147016 1.1164117 1.1317369 1.1381578 1.1401719 1.1671996 1.1681126 1.1770121 1.1809651 1.2007992 1.2015954 1.2304848 1.2389172 1.2398799 1.2486030 1.2497390 1.2703810 1.2809059 1.2878842 1.3405691 1.3470231 1.3751548 1.3950829 1.4159373 1.4607917 1.4674982 1.4918015 1.5931955 1.6062909 1.6563390 1.6568804 1.7013338 1.7187680 1.7422512 1.7541867 1.7603734 1.7641127 1.7945752 1.8095910 1.8156334 1.8432984 1.8592104 1.8770191 1.8866288 1.8918125 1.9179378 1.9415176 1.9747597 1.9900820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6257.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5972.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 2654.618 Mflops Seclr4(Backtransform (CPU)) : 0.040 1713.960 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.50000 0.09091 0.50000 14 MATRIX SIZE 1380 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3826809 -3.3825132 -3.3786629 -3.3782695 -3.3781286 -3.3777349 -3.3771955 -3.3770273 -3.3719765 -3.3716813 -3.3714418 -3.3711466 -2.0353714 -2.0353713 -2.0353015 -2.0352998 -2.0352716 -2.0352706 -2.0351326 -2.0351315 -2.0351031 -2.0351008 -2.0350235 -2.0350220 -2.0343308 -2.0343307 -2.0342986 -2.0342985 -2.0341265 -2.0341265 -2.0340438 -2.0340438 -1.4837217 -1.4837217 -0.4311794 -0.4311764 -0.4054234 -0.4054221 -0.4004871 -0.4004847 -0.2666179 -0.2666003 -0.2250078 -0.2250075 0.2047564 0.2047642 0.2400673 0.2401147 0.2733216 0.2733244 0.3007994 0.3008884 0.3099771 0.3100122 0.3366829 0.3366957 0.3595529 0.3596911 0.4077626 0.4079891 0.4189988 0.4192122 0.4423661 0.4424960 0.4479235 0.4479946 0.4498802 0.4499265 0.5405638 0.5407019 0.5481634 0.5482425 0.5942878 0.5943106 0.6093561 0.6093917 0.7437928 0.7438185 0.7957387 0.7957635 0.8597953 0.8598017 0.8865109 0.8865121 0.9310441 0.9310603 0.9509259 0.9509419 0.9964015 0.9964047 1.0470591 1.0470605 1.0930222 1.0930371 1.1064931 1.1065103 1.1226717 1.1226822 1.1566916 1.1566917 1.1650461 1.1650540 1.1794329 1.1794378 1.2068923 1.2069011 1.2344466 1.2344764 1.2443000 1.2443104 1.2607851 1.2608183 1.2881809 1.2881842 1.3346782 1.3346895 1.3669175 1.3669184 1.4437523 1.4437548 1.4557639 1.4557716 1.5974337 1.5974669 1.6633163 1.6633283 1.7217016 1.7217164 1.7431060 1.7431334 1.7625065 1.7625269 1.7970262 1.7970276 1.8428226 1.8428250 1.8798921 1.8799148 1.9082442 1.9082604 1.9271484 1.9271517 1.9714919 1.9715032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1375 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1375 128 allocate hpanel 1.3 MB dimensions 1375 128 allocate spanelus 1.3 MB dimensions 1375 128 allocate slen 1.3 MB dimensions 1375 128 allocate x2 1.3 MB dimensions 1375 128 allocate legendre 17.5 MB dimensions 1375 13 128 allocate al,bl (row) 0.5 MB dimensions 1375 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1375 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1375 4 allocate phsc 0.0 MB dimensions 1375 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6189.546 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5908.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 2645.913 Mflops Seclr4(Backtransform (CPU)) : 0.040 1701.562 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.18182 0.00000 15 MATRIX SIZE 1375 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3825770 -3.3819351 -3.3813432 -3.3808097 -3.3777100 -3.3771855 -3.3755494 -3.3751428 -3.3721214 -3.3716313 -3.3714721 -3.3710201 -2.0354646 -2.0353371 -2.0352783 -2.0352770 -2.0352420 -2.0352298 -2.0351425 -2.0351219 -2.0351126 -2.0350881 -2.0349767 -2.0349453 -2.0344077 -2.0343858 -2.0342877 -2.0342653 -2.0340786 -2.0340727 -2.0340419 -2.0340291 -1.4877968 -1.4797621 -0.4321867 -0.4271642 -0.4218462 -0.3958579 -0.3880340 -0.3849708 -0.3222194 -0.2426901 -0.2256224 -0.2081414 0.1669898 0.1751485 0.1849636 0.2739392 0.2791428 0.2904418 0.3006849 0.3079917 0.3319791 0.3323934 0.3349619 0.3571345 0.3690384 0.3754937 0.3785122 0.3916437 0.4004127 0.4326673 0.4341851 0.4406751 0.4544215 0.4675888 0.4739915 0.4814470 0.4983924 0.5085354 0.5287023 0.5373155 0.5606360 0.5865059 0.6461873 0.6876208 0.7142320 0.7710136 0.7992529 0.8333670 0.8362306 0.8633816 0.8667306 0.8820458 0.8929113 0.9194680 0.9537864 0.9551409 0.9569972 0.9964132 1.0606176 1.0633162 1.0802247 1.0916834 1.1218060 1.1376677 1.1401761 1.1479458 1.1489161 1.1521075 1.1560803 1.1569643 1.1682712 1.1740899 1.1752097 1.1876663 1.2294791 1.2338465 1.2386165 1.2552643 1.2584218 1.2672313 1.3069393 1.3097435 1.3830340 1.3832137 1.4012645 1.4276116 1.4738165 1.4739069 1.5136539 1.5200542 1.5208653 1.5738809 1.5960581 1.6103979 1.6393221 1.6612527 1.6732957 1.7298806 1.7625648 1.7725121 1.7831903 1.8095651 1.8145677 1.8649103 1.8949820 1.9109712 1.9311780 1.9649750 1.9654704 1.9655800 1.9973124 1.9975545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1367 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1367 128 allocate hpanel 1.3 MB dimensions 1367 128 allocate spanelus 1.3 MB dimensions 1367 128 allocate slen 1.3 MB dimensions 1367 128 allocate x2 1.3 MB dimensions 1367 128 allocate legendre 17.4 MB dimensions 1367 13 128 allocate al,bl (row) 0.5 MB dimensions 1367 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1367 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1367 4 allocate phsc 0.0 MB dimensions 1367 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5676.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5940.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2660.935 Mflops Seclr4(Backtransform (CPU)) : 0.050 1336.113 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.08333 0.18182 0.08333 16 MATRIX SIZE 1367 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825663 -3.3819456 -3.3812427 -3.3807140 -3.3777011 -3.3771933 -3.3756458 -3.3752354 -3.3721118 -3.3716236 -3.3714799 -3.3710282 -2.0354306 -2.0353499 -2.0352717 -2.0352602 -2.0352571 -2.0352237 -2.0351443 -2.0351231 -2.0350981 -2.0350890 -2.0349449 -2.0349411 -2.0343780 -2.0343374 -2.0342943 -2.0342747 -2.0340739 -2.0340733 -2.0340559 -2.0340068 -1.4876544 -1.4798931 -0.4357803 -0.4229608 -0.4214753 -0.4015010 -0.3883647 -0.3816353 -0.3190014 -0.2413728 -0.2280068 -0.2096499 0.1704346 0.1769679 0.1881584 0.2717283 0.2805902 0.2887471 0.3007974 0.3082045 0.3314229 0.3332889 0.3340712 0.3538537 0.3668242 0.3692452 0.3819123 0.3924783 0.4049436 0.4327222 0.4341309 0.4411549 0.4536826 0.4662906 0.4723195 0.4773775 0.4965736 0.5054891 0.5342542 0.5435243 0.5614237 0.5797527 0.6553833 0.6832955 0.7035487 0.7773025 0.8091824 0.8335714 0.8420863 0.8544934 0.8620038 0.8859287 0.9109436 0.9279532 0.9283795 0.9511941 0.9882408 0.9965609 1.0426461 1.0614865 1.0791121 1.1086926 1.1161786 1.1232647 1.1245941 1.1325864 1.1486404 1.1493019 1.1611119 1.1654865 1.1679646 1.1680492 1.1791321 1.1831222 1.2282220 1.2336606 1.2352662 1.2434634 1.2603295 1.2682358 1.3110059 1.3365465 1.3587077 1.3682400 1.3826140 1.4461171 1.4794808 1.4885428 1.5337593 1.5378992 1.5391074 1.5736928 1.6039585 1.6139173 1.6479422 1.6688720 1.6705767 1.6960261 1.7473694 1.7670516 1.7680552 1.7962991 1.8387144 1.8519023 1.8918210 1.9201319 1.9345936 1.9475928 1.9554112 1.9843927 1.9948952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5739.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6149.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 2589.104 Mflops Seclr4(Backtransform (CPU)) : 0.040 1682.381 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.16667 0.18182 0.16667 17 MATRIX SIZE 1372 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825364 -3.3819763 -3.3809529 -3.3804314 -3.3776785 -3.3772173 -3.3759318 -3.3755151 -3.3720866 -3.3716012 -3.3715052 -3.3710517 -2.0354302 -2.0353592 -2.0353095 -2.0352734 -2.0352588 -2.0352343 -2.0351371 -2.0351249 -2.0351238 -2.0350882 -2.0349516 -2.0349480 -2.0343780 -2.0343426 -2.0343085 -2.0342888 -2.0341000 -2.0340897 -2.0340652 -2.0340115 -1.4872379 -1.4802786 -0.4401538 -0.4205299 -0.4166658 -0.4106496 -0.3894359 -0.3787107 -0.3100876 -0.2378816 -0.2343225 -0.2136844 0.1789590 0.1824425 0.1968084 0.2646260 0.2838563 0.2870170 0.3011805 0.3078540 0.3258758 0.3288010 0.3382131 0.3480846 0.3552671 0.3701737 0.3823154 0.3947045 0.4147511 0.4301727 0.4370616 0.4424312 0.4504161 0.4625451 0.4674157 0.4692567 0.4933313 0.5059415 0.5454637 0.5560370 0.5639650 0.5673599 0.6656021 0.6729446 0.6941522 0.7860645 0.8107466 0.8342292 0.8404655 0.8569420 0.8740231 0.8910684 0.9211279 0.9297232 0.9433951 0.9549413 0.9925233 1.0065350 1.0349448 1.0588924 1.0776335 1.0781883 1.1055508 1.1088669 1.1174100 1.1230110 1.1334889 1.1359231 1.1461750 1.1670592 1.1675446 1.1744680 1.1790247 1.2042236 1.2042796 1.2369566 1.2433705 1.2486734 1.2589543 1.2678711 1.3163021 1.3210909 1.3284587 1.3408752 1.4108617 1.4542794 1.4974951 1.4978605 1.5570609 1.5696763 1.5777205 1.5957293 1.6138595 1.6251849 1.6478726 1.6651917 1.6673137 1.6966705 1.6998809 1.7428875 1.7439294 1.8074226 1.8232683 1.8616380 1.8844899 1.8943849 1.9014070 1.9425509 1.9664896 1.9818113 1.9856022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6149.121 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6006.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2799.600 Mflops Seclr4(Backtransform (CPU)) : 0.040 1670.616 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.25000 0.18182 0.25000 18 MATRIX SIZE 1372 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3824893 -3.3820223 -3.3804925 -3.3799809 -3.3776432 -3.3772527 -3.3763876 -3.3759588 -3.3720488 -3.3715661 -3.3715431 -3.3710863 -2.0354106 -2.0353306 -2.0353135 -2.0353084 -2.0352549 -2.0352337 -2.0351506 -2.0351232 -2.0351195 -2.0350927 -2.0349677 -2.0349511 -2.0343522 -2.0343074 -2.0343064 -2.0343049 -2.0341015 -2.0340961 -2.0340651 -2.0340064 -1.4865786 -1.4808955 -0.4432977 -0.4225697 -0.4156962 -0.4100612 -0.3914408 -0.3787506 -0.2976431 -0.2426048 -0.2334350 -0.2189440 0.1888071 0.1908879 0.2079375 0.2539188 0.2869936 0.2893874 0.3010129 0.3059118 0.3110936 0.3238905 0.3436874 0.3441283 0.3456671 0.3726963 0.3817856 0.3987532 0.4246013 0.4269783 0.4403169 0.4422069 0.4466768 0.4569223 0.4585113 0.4626779 0.4965147 0.5147323 0.5549844 0.5573353 0.5662541 0.5724155 0.6535120 0.6596202 0.7105584 0.7789827 0.8037298 0.8346788 0.8415717 0.8494486 0.8804578 0.9119359 0.9257864 0.9370455 0.9425217 0.9823713 0.9974768 0.9997869 1.0317713 1.0578486 1.0591711 1.0762332 1.0834165 1.0961524 1.1007562 1.1151995 1.1335103 1.1336348 1.1446117 1.1669306 1.1720213 1.1766200 1.1904328 1.1910743 1.2191446 1.2430176 1.2487597 1.2503820 1.2594352 1.2648418 1.2852593 1.3123647 1.3129316 1.3439134 1.4046530 1.4810300 1.4864864 1.5081128 1.5450831 1.5692831 1.5878239 1.6012339 1.6317979 1.6412118 1.6502536 1.6616026 1.6776710 1.6951410 1.7250634 1.7261895 1.7663588 1.7911056 1.8423770 1.8442578 1.8516022 1.8624230 1.9001655 1.9209951 1.9358491 1.9974773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5827.473 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5959.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 2669.072 Mflops Seclr4(Backtransform (CPU)) : 0.040 1687.706 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.18182 0.33333 19 MATRIX SIZE 1379 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3824315 -3.3820813 -3.3798956 -3.3793967 -3.3775988 -3.3772978 -3.3769774 -3.3765384 -3.3720030 -3.3715899 -3.3715258 -3.3711273 -2.0354206 -2.0353401 -2.0353205 -2.0353192 -2.0352697 -2.0352385 -2.0351549 -2.0351289 -2.0351240 -2.0350917 -2.0350105 -2.0349677 -2.0343531 -2.0343122 -2.0342945 -2.0342759 -2.0341124 -2.0341032 -2.0340670 -2.0340258 -1.4857254 -1.4817064 -0.4447251 -0.4300404 -0.4130813 -0.4034200 -0.3945522 -0.3812231 -0.2845066 -0.2508329 -0.2296441 -0.2237324 0.1963836 0.2016966 0.2150501 0.2455692 0.2899110 0.2903562 0.2973357 0.2984160 0.3050217 0.3209416 0.3341006 0.3429511 0.3505691 0.3741798 0.3843049 0.4049904 0.4225263 0.4317371 0.4395371 0.4396539 0.4465223 0.4502533 0.4508634 0.4569244 0.5091477 0.5295043 0.5516833 0.5601484 0.5737971 0.5866056 0.6400889 0.6417260 0.7274842 0.7561686 0.8130780 0.8273551 0.8319485 0.8574912 0.8668714 0.9053694 0.9278254 0.9401248 0.9486364 0.9883286 0.9904444 1.0191831 1.0238386 1.0477712 1.0574772 1.0702612 1.0799910 1.0874385 1.1124809 1.1312017 1.1345027 1.1423153 1.1543241 1.1616021 1.1685992 1.1740994 1.1966802 1.2132000 1.2254524 1.2388977 1.2471721 1.2514044 1.2525975 1.2676502 1.2710580 1.2920201 1.3205543 1.3689633 1.3842084 1.4457202 1.4623039 1.4971387 1.5108138 1.5224111 1.5851908 1.5993424 1.6066116 1.6589486 1.6835647 1.6876446 1.7141461 1.7190717 1.7346981 1.7605295 1.7819622 1.8055410 1.8203184 1.8432380 1.8508808 1.8601418 1.8983722 1.9163891 1.9286020 1.9659538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6216.594 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5934.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2719.760 Mflops Seclr4(Backtransform (CPU)) : 0.040 1706.516 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.41667 0.18182 0.41667 20 MATRIX SIZE 1377 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3823728 -3.3821408 -3.3792083 -3.3787237 -3.3776662 -3.3775478 -3.3773409 -3.3772070 -3.3719617 -3.3716305 -3.3714902 -3.3711639 -2.0353929 -2.0353497 -2.0353364 -2.0353298 -2.0352632 -2.0352343 -2.0351308 -2.0351247 -2.0351190 -2.0350546 -2.0350435 -2.0350010 -2.0343293 -2.0343265 -2.0342896 -2.0342876 -2.0341068 -2.0341016 -2.0340601 -2.0340216 -1.4847407 -1.4826601 -0.4441489 -0.4366606 -0.4087240 -0.3989105 -0.3967681 -0.3854149 -0.2732154 -0.2580181 -0.2276761 -0.2265687 0.2005562 0.2118035 0.2155947 0.2414924 0.2811117 0.2912635 0.2938366 0.3026318 0.3042729 0.3193148 0.3282106 0.3383688 0.3577040 0.3707137 0.3931550 0.4132360 0.4150080 0.4323353 0.4346369 0.4424992 0.4435583 0.4461797 0.4473824 0.4523909 0.5277839 0.5439706 0.5504659 0.5588667 0.5860307 0.6007592 0.6189557 0.6303527 0.7324823 0.7351653 0.8160927 0.8214850 0.8413635 0.8522139 0.8595487 0.9065532 0.9175725 0.9251109 0.9570271 0.9709570 0.9852520 1.0005477 1.0255838 1.0599828 1.0618659 1.0743183 1.0935267 1.1083298 1.1173442 1.1417574 1.1478161 1.1514366 1.1607314 1.1652791 1.1726828 1.1730665 1.2054621 1.2166778 1.2293300 1.2371885 1.2413619 1.2506560 1.2518710 1.2701139 1.2803233 1.2885579 1.3431762 1.3685205 1.3943606 1.4024499 1.4145747 1.4536893 1.4618410 1.4777809 1.5757242 1.5767164 1.6397526 1.6697431 1.6912680 1.6999585 1.7225681 1.7569607 1.7640187 1.7910586 1.7923979 1.8247513 1.8339703 1.8521180 1.8619403 1.8665842 1.9007068 1.9150461 1.9278347 1.9399489 1.9771740 1.9923671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6122.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5979.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2787.375 Mflops Seclr4(Backtransform (CPU)) : 0.040 1689.210 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.18182 0.50000 21 MATRIX SIZE 1370 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3823398 -3.3821720 -3.3786307 -3.3782377 -3.3781607 -3.3777671 -3.3775305 -3.3773627 -3.3719434 -3.3716483 -3.3714739 -3.3711787 -2.0353728 -2.0353726 -2.0353254 -2.0353240 -2.0352332 -2.0352319 -2.0351243 -2.0351232 -2.0350887 -2.0350860 -2.0350208 -2.0350196 -2.0343178 -2.0343178 -2.0342787 -2.0342787 -2.0340941 -2.0340941 -2.0340357 -2.0340356 -1.4836947 -1.4836947 -0.4414469 -0.4414449 -0.4037341 -0.4037334 -0.3907688 -0.3907679 -0.2648225 -0.2648057 -0.2272910 -0.2272895 0.2052375 0.2052432 0.2304550 0.2304979 0.2839128 0.2839271 0.2982213 0.2983041 0.3123074 0.3123349 0.3322072 0.3322222 0.3646663 0.3647984 0.4043154 0.4045508 0.4226886 0.4228650 0.4379458 0.4380572 0.4459696 0.4460634 0.4477425 0.4478686 0.5445424 0.5445910 0.5528994 0.5530044 0.6012037 0.6012230 0.6160311 0.6160503 0.7283331 0.7283548 0.8169985 0.8170239 0.8493847 0.8493862 0.8781133 0.8781153 0.9223456 0.9223459 0.9574032 0.9574135 0.9902511 0.9902619 1.0339263 1.0339332 1.0789977 1.0790205 1.1091543 1.1091596 1.1348017 1.1348021 1.1565343 1.1565362 1.1627541 1.1627570 1.1769173 1.1769248 1.2082245 1.2082352 1.2321481 1.2321526 1.2524597 1.2524602 1.2631802 1.2631826 1.2902119 1.2902225 1.3641873 1.3642010 1.3773981 1.3774146 1.4286496 1.4286563 1.4394533 1.4394637 1.5690566 1.5690742 1.6722620 1.6722802 1.6844816 1.6844828 1.7446717 1.7446792 1.7897433 1.7897581 1.8246621 1.8246830 1.8609250 1.8609396 1.8768434 1.8768445 1.8941582 1.8941800 1.9239947 1.9240063 1.9669047 1.9669123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6108.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5831.196 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 2591.643 Mflops Seclr4(Backtransform (CPU)) : 0.040 1686.745 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.27273 0.00000 22 MATRIX SIZE 1369 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3820343 -3.3814080 -3.3812839 -3.3808687 -3.3782448 -3.3777076 -3.3755033 -3.3751858 -3.3720662 -3.3716851 -3.3714224 -3.3710700 -2.0354162 -2.0353285 -2.0352800 -2.0352751 -2.0352395 -2.0352068 -2.0351610 -2.0351394 -2.0351268 -2.0350757 -2.0349904 -2.0349484 -2.0343645 -2.0343065 -2.0343047 -2.0343040 -2.0341299 -2.0340562 -2.0340503 -2.0339925 -1.4868906 -1.4806351 -0.4323326 -0.4228090 -0.4173136 -0.4065282 -0.3905588 -0.3899989 -0.3070148 -0.2462545 -0.2269296 -0.2127410 0.1731357 0.1810344 0.1977975 0.2612522 0.2846319 0.2947249 0.2998639 0.3072922 0.3169880 0.3298193 0.3382558 0.3550846 0.3577983 0.3673628 0.3861617 0.3984457 0.4068716 0.4327886 0.4345454 0.4368929 0.4531084 0.4614310 0.4621025 0.4698689 0.5160790 0.5339544 0.5377346 0.5494702 0.5752929 0.5829364 0.6183221 0.6781018 0.7318289 0.7727087 0.8038248 0.8374991 0.8398586 0.8465415 0.8547675 0.8730292 0.9043421 0.9106129 0.9371057 0.9396457 0.9618889 0.9878257 1.0555652 1.0681803 1.0756393 1.0974471 1.1027981 1.1239532 1.1339689 1.1511777 1.1598254 1.1639356 1.1641777 1.1647032 1.1673198 1.1734906 1.1931467 1.1992806 1.2332313 1.2461857 1.2575446 1.2588430 1.2620999 1.2882438 1.2970244 1.3153700 1.3431583 1.3628756 1.3764786 1.3871007 1.4154964 1.4525033 1.4691772 1.4961370 1.5346191 1.5911470 1.6593954 1.6706867 1.6905870 1.7060095 1.7116590 1.7392176 1.7603490 1.7680132 1.7695945 1.8136862 1.8288988 1.8492111 1.9079925 1.9149340 1.9359964 1.9485097 1.9533603 1.9564505 1.9687991 1.9971139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5701.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5966.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2715.054 Mflops Seclr4(Backtransform (CPU)) : 0.040 1675.031 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.08333 0.27273 0.08333 23 MATRIX SIZE 1369 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3820244 -3.3814168 -3.3811846 -3.3807717 -3.3782374 -3.3777168 -3.3755995 -3.3752816 -3.3720575 -3.3716774 -3.3714301 -3.3710786 -2.0354226 -2.0353278 -2.0352755 -2.0352612 -2.0352542 -2.0351889 -2.0351728 -2.0351364 -2.0351256 -2.0350829 -2.0349926 -2.0349711 -2.0343759 -2.0343255 -2.0343134 -2.0342699 -2.0341144 -2.0340593 -2.0340575 -2.0340040 -1.4867772 -1.4807346 -0.4368429 -0.4177578 -0.4171546 -0.4118640 -0.3907255 -0.3857517 -0.3046004 -0.2449641 -0.2291651 -0.2143040 0.1748198 0.1840461 0.2005816 0.2599420 0.2852857 0.2927520 0.3002728 0.3075261 0.3160117 0.3282023 0.3401150 0.3522267 0.3545670 0.3682291 0.3858690 0.3990016 0.4099695 0.4311494 0.4355971 0.4369110 0.4527102 0.4600292 0.4603744 0.4677906 0.5136180 0.5322459 0.5398709 0.5565158 0.5713504 0.5767109 0.6317361 0.6735787 0.7236394 0.7754678 0.8134453 0.8326150 0.8453151 0.8480998 0.8527772 0.8725198 0.9004266 0.9132373 0.9511220 0.9567551 0.9599242 0.9954707 1.0334252 1.0622428 1.0766629 1.0954266 1.1051502 1.1166299 1.1240703 1.1442566 1.1533264 1.1576694 1.1590742 1.1646985 1.1717565 1.1812970 1.1831433 1.2043857 1.2353779 1.2453733 1.2472832 1.2561460 1.2598242 1.2762499 1.3019277 1.3243365 1.3327576 1.3607824 1.3652545 1.4032055 1.4310326 1.4661112 1.4823463 1.5177433 1.5434288 1.5973436 1.6569434 1.6739219 1.6931404 1.7011610 1.7098405 1.7229749 1.7419861 1.7538759 1.7709984 1.8093290 1.8309541 1.8635376 1.8763840 1.8875942 1.9329048 1.9376679 1.9691891 1.9723904 1.9988929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6176.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6176.051 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2744.912 Mflops Seclr4(Backtransform (CPU)) : 0.040 1687.289 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.16667 0.27273 0.16667 24 MATRIX SIZE 1374 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3819963 -3.3814467 -3.3808945 -3.3804890 -3.3782140 -3.3777404 -3.3758862 -3.3755612 -3.3720325 -3.3716552 -3.3714548 -3.3711020 -2.0354194 -2.0353426 -2.0353366 -2.0352782 -2.0352583 -2.0352140 -2.0351704 -2.0351310 -2.0351251 -2.0351011 -2.0349726 -2.0349690 -2.0343381 -2.0343334 -2.0343143 -2.0343001 -2.0341150 -2.0340748 -2.0340655 -2.0340041 -1.4864461 -1.4810278 -0.4431593 -0.4225686 -0.4149113 -0.4097683 -0.3913037 -0.3800304 -0.2977051 -0.2418219 -0.2347743 -0.2184610 0.1795841 0.1914320 0.2077938 0.2552741 0.2870728 0.2897655 0.3014682 0.3064203 0.3119727 0.3250732 0.3447932 0.3459698 0.3467973 0.3707274 0.3847512 0.4010018 0.4175797 0.4275337 0.4370642 0.4384765 0.4501735 0.4560266 0.4568205 0.4617311 0.5092127 0.5291314 0.5533516 0.5556705 0.5680256 0.5800578 0.6490378 0.6623352 0.7161361 0.7731271 0.8162892 0.8299370 0.8407423 0.8416626 0.8761216 0.8802509 0.9046220 0.9310889 0.9442767 0.9799115 0.9893922 0.9980915 1.0235458 1.0520688 1.0650788 1.0749181 1.0949410 1.0970466 1.1156831 1.1293702 1.1338152 1.1454296 1.1454910 1.1681135 1.1718565 1.1838487 1.1995621 1.2053780 1.2180736 1.2447313 1.2503829 1.2506462 1.2620725 1.2731818 1.2963364 1.3088163 1.3127969 1.3444282 1.3856719 1.4403592 1.4652452 1.4946738 1.5001915 1.5591061 1.5636590 1.6000612 1.6542729 1.6708066 1.6714955 1.6822988 1.6996152 1.7043099 1.7299370 1.7369377 1.7583330 1.8192825 1.8380597 1.8420906 1.8510521 1.8755616 1.9152947 1.9447599 1.9833120 1.9848144 1.9967958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 141 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6162.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5751.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 2594.769 Mflops Seclr4(Backtransform (CPU)) : 0.040 1661.270 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.25000 0.27273 0.25000 25 MATRIX SIZE 1373 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3819498 -3.3814919 -3.3804358 -3.3800379 -3.3781766 -3.3777777 -3.3763394 -3.3760062 -3.3719949 -3.3716200 -3.3714931 -3.3711370 -2.0354119 -2.0353477 -2.0353449 -2.0353100 -2.0352504 -2.0352060 -2.0351647 -2.0351346 -2.0351251 -2.0350944 -2.0349749 -2.0349528 -2.0343517 -2.0343117 -2.0342966 -2.0342891 -2.0341239 -2.0340760 -2.0340614 -2.0340034 -1.4859234 -1.4814987 -0.4482249 -0.4320073 -0.4128005 -0.4017779 -0.3925000 -0.3768302 -0.2876898 -0.2442260 -0.2356262 -0.2237723 0.1867897 0.1990355 0.2155810 0.2475342 0.2885550 0.2900961 0.3020074 0.3032697 0.3059161 0.3222955 0.3385962 0.3392676 0.3511309 0.3748737 0.3836350 0.4049025 0.4240378 0.4258667 0.4372733 0.4411541 0.4447096 0.4501190 0.4522924 0.4538252 0.5093880 0.5357214 0.5444975 0.5688601 0.5798752 0.5844359 0.6498350 0.6515613 0.7227028 0.7578296 0.8034774 0.8256306 0.8452732 0.8484612 0.8815414 0.8889358 0.9243392 0.9296315 0.9395586 0.9966875 1.0020642 1.0172893 1.0222661 1.0453519 1.0605777 1.0715882 1.0772922 1.0898895 1.1003969 1.1064564 1.1136857 1.1307503 1.1565354 1.1622704 1.1721654 1.1766524 1.1953484 1.2189793 1.2287229 1.2421363 1.2486722 1.2514938 1.2575369 1.2653949 1.2875717 1.2995427 1.3016451 1.3636568 1.3738736 1.4719848 1.4885495 1.5051805 1.5383545 1.5612329 1.5782596 1.5925186 1.6335384 1.6554933 1.6592496 1.6595343 1.6671890 1.6917864 1.7278402 1.7521217 1.7919186 1.7928677 1.8259418 1.8339911 1.8764922 1.8778413 1.8965336 1.9538319 1.9672669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6162.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5882.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2738.923 Mflops Seclr4(Backtransform (CPU)) : 0.040 1684.834 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.27273 0.33333 26 MATRIX SIZE 1373 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3818925 -3.3815484 -3.3798405 -3.3794508 -3.3781304 -3.3778238 -3.3769287 -3.3765867 -3.3719503 -3.3715785 -3.3715387 -3.3711782 -2.0354167 -2.0353670 -2.0353342 -2.0353202 -2.0352483 -2.0352105 -2.0351572 -2.0351300 -2.0351235 -2.0350570 -2.0350112 -2.0350030 -2.0343393 -2.0343067 -2.0342939 -2.0342729 -2.0341144 -2.0340939 -2.0340528 -2.0340329 -1.4852498 -1.4821206 -0.4513436 -0.4402262 -0.4095960 -0.3946200 -0.3943038 -0.3764751 -0.2770603 -0.2516273 -0.2318419 -0.2282735 0.1945763 0.2046705 0.2164954 0.2413065 0.2895118 0.2908560 0.3001942 0.3009399 0.3061028 0.3192208 0.3306181 0.3345327 0.3582646 0.3790409 0.3848880 0.4106856 0.4202434 0.4307403 0.4365872 0.4394115 0.4408717 0.4432078 0.4443129 0.4509221 0.5189312 0.5421730 0.5493996 0.5779955 0.5888015 0.5923359 0.6354757 0.6454693 0.7293145 0.7372653 0.8035725 0.8227532 0.8429712 0.8629751 0.8784983 0.8857919 0.9053975 0.9263490 0.9360836 0.9868804 1.0064688 1.0158426 1.0385973 1.0553278 1.0599079 1.0672870 1.0889142 1.0916484 1.1052817 1.1079493 1.1200688 1.1250899 1.1483560 1.1659647 1.1704885 1.1787171 1.1933297 1.2186586 1.2324171 1.2335144 1.2494651 1.2502461 1.2541150 1.2757301 1.2778715 1.2988775 1.3117112 1.3542701 1.3949538 1.4621064 1.4691169 1.5008144 1.5164416 1.5244946 1.5812986 1.5815071 1.6163003 1.6353675 1.6517533 1.6631408 1.6956393 1.7169476 1.7200929 1.7745541 1.7826694 1.8033486 1.8378253 1.8402164 1.8795645 1.8965435 1.9331048 1.9434479 1.9612020 1.9881851 1.9939038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6162.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5751.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2717.357 Mflops Seclr4(Backtransform (CPU)) : 0.040 1696.616 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.41667 0.27273 0.41667 27 MATRIX SIZE 1373 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3818345 -3.3816060 -3.3791561 -3.3787770 -3.3780857 -3.3778694 -3.3776080 -3.3772566 -3.3719093 -3.3715788 -3.3715419 -3.3712154 -2.0353970 -2.0353686 -2.0353481 -2.0353391 -2.0352396 -2.0352234 -2.0351337 -2.0351224 -2.0351146 -2.0350542 -2.0350330 -2.0350218 -2.0343241 -2.0343199 -2.0342962 -2.0342850 -2.0340981 -2.0340867 -2.0340592 -2.0340367 -1.4844763 -1.4828562 -0.4521720 -0.4465242 -0.4056621 -0.3976172 -0.3878158 -0.3785102 -0.2685203 -0.2578234 -0.2302300 -0.2297782 0.1988040 0.2093995 0.2132743 0.2353466 0.2901420 0.2939742 0.2981458 0.3049570 0.3052038 0.3178092 0.3236401 0.3303967 0.3657140 0.3775951 0.3929645 0.4136739 0.4177744 0.4302500 0.4323517 0.4365036 0.4376471 0.4402842 0.4414093 0.4483080 0.5361316 0.5470340 0.5619320 0.5774042 0.5937580 0.6075425 0.6169563 0.6386639 0.7213034 0.7254008 0.8095770 0.8251859 0.8533205 0.8583175 0.8692829 0.8829703 0.8906335 0.9112227 0.9463637 0.9732303 0.9848498 1.0010196 1.0282116 1.0509182 1.0764645 1.0777699 1.0935836 1.1178126 1.1223327 1.1270383 1.1277470 1.1506256 1.1632806 1.1657327 1.1733546 1.1760619 1.1872041 1.2017180 1.2166490 1.2305314 1.2506209 1.2548546 1.2631692 1.2726099 1.2979303 1.3163988 1.3215851 1.3478358 1.4122035 1.4336698 1.4417545 1.4450581 1.4611291 1.4909960 1.5614712 1.5784894 1.5956023 1.6380716 1.6800560 1.6885974 1.7135314 1.7339223 1.7568427 1.7627640 1.7887486 1.8308243 1.8567846 1.8619134 1.8828546 1.9025177 1.9157669 1.9379194 1.9579468 1.9586456 1.9787165 1.9829815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1364 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1364 128 allocate hpanel 1.3 MB dimensions 1364 128 allocate spanelus 1.3 MB dimensions 1364 128 allocate slen 1.3 MB dimensions 1364 128 allocate x2 1.3 MB dimensions 1364 128 allocate legendre 17.3 MB dimensions 1364 13 128 allocate al,bl (row) 0.5 MB dimensions 1364 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1364 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1364 4 allocate phsc 0.0 MB dimensions 1364 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6042.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6042.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 2843.380 Mflops Seclr4(Backtransform (CPU)) : 0.030 2232.595 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.27273 0.50000 28 MATRIX SIZE 1364 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3818042 -3.3816364 -3.3785800 -3.3782127 -3.3781947 -3.3780500 -3.3778901 -3.3778191 -3.3718910 -3.3715959 -3.3715258 -3.3712306 -2.0353741 -2.0353739 -2.0353323 -2.0353315 -2.0352195 -2.0352178 -2.0351175 -2.0351163 -2.0350750 -2.0350725 -2.0350314 -2.0350300 -2.0343137 -2.0343137 -2.0342778 -2.0342777 -2.0340915 -2.0340915 -2.0340474 -2.0340474 -1.4836593 -1.4836593 -0.4505617 -0.4505602 -0.4014743 -0.4014739 -0.3824275 -0.3824272 -0.2627992 -0.2627840 -0.2298745 -0.2298705 0.2025220 0.2025289 0.2249173 0.2249590 0.2947691 0.2948080 0.2988074 0.2988688 0.3123211 0.3123460 0.3255666 0.3255859 0.3725474 0.3726719 0.4035627 0.4037965 0.4251424 0.4252701 0.4316322 0.4317143 0.4384156 0.4384189 0.4446248 0.4447175 0.5497749 0.5497989 0.5689753 0.5690396 0.6017920 0.6018425 0.6256673 0.6256874 0.7179449 0.7179571 0.8229656 0.8229824 0.8489726 0.8489740 0.8737280 0.8737404 0.9029123 0.9029126 0.9529783 0.9529880 0.9912515 0.9912571 1.0260451 1.0260631 1.0863345 1.0863515 1.1132477 1.1132536 1.1327549 1.1327581 1.1447180 1.1447240 1.1719041 1.1719058 1.1802134 1.1802203 1.1882389 1.1882473 1.2202298 1.2202524 1.2536627 1.2536791 1.2716393 1.2716414 1.3100651 1.3100799 1.3524292 1.3524512 1.4078287 1.4078373 1.4127304 1.4127353 1.4673859 1.4674113 1.5555211 1.5555273 1.6179513 1.6179713 1.6966403 1.6966485 1.7428503 1.7428704 1.7569314 1.7569328 1.8246989 1.8247054 1.8593575 1.8593834 1.8939902 1.8939986 1.9204419 1.9204512 1.9462939 1.9462979 1.9749030 1.9749142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1364 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1364 128 allocate hpanel 1.3 MB dimensions 1364 128 allocate spanelus 1.3 MB dimensions 1364 128 allocate slen 1.3 MB dimensions 1364 128 allocate x2 1.3 MB dimensions 1364 128 allocate legendre 17.3 MB dimensions 1364 13 128 allocate al,bl (row) 0.5 MB dimensions 1364 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1364 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1364 4 allocate phsc 0.0 MB dimensions 1364 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 6506.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6189.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2796.382 Mflops Seclr4(Backtransform (CPU)) : 0.030 2232.595 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.36364 0.00000 29 MATRIX SIZE 1364 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3813381 -3.3812087 -3.3809445 -3.3807290 -3.3789339 -3.3783816 -3.3754450 -3.3752437 -3.3719961 -3.3717548 -3.3713568 -3.3711344 -2.0353638 -2.0352914 -2.0352793 -2.0352556 -2.0352459 -2.0352107 -2.0351650 -2.0351467 -2.0351378 -2.0350716 -2.0350148 -2.0349878 -2.0343541 -2.0343143 -2.0343106 -2.0342981 -2.0340738 -2.0340298 -2.0340257 -2.0339792 -1.4857320 -1.4817633 -0.4312921 -0.4171094 -0.4159186 -0.4116423 -0.3963155 -0.3944090 -0.2913496 -0.2530357 -0.2271845 -0.2178394 0.1767876 0.2001067 0.2053100 0.2549057 0.2790054 0.2924806 0.2925573 0.3005311 0.3229957 0.3236532 0.3405139 0.3451021 0.3560273 0.3643008 0.3961516 0.4073533 0.4170718 0.4283734 0.4336512 0.4371714 0.4516101 0.4536126 0.4541734 0.4566671 0.5338667 0.5368258 0.5381331 0.5758299 0.5872997 0.5904085 0.6000132 0.6659956 0.7565717 0.7713695 0.7973939 0.8239156 0.8381995 0.8488503 0.8660125 0.8675903 0.8697921 0.8887868 0.9202672 0.9486752 0.9674249 0.9904368 1.0572380 1.0691368 1.0774224 1.1024674 1.1046643 1.1219572 1.1249160 1.1430851 1.1559587 1.1658670 1.1694747 1.1711687 1.1772332 1.1802316 1.2067344 1.2157222 1.2286805 1.2435444 1.2500421 1.2517706 1.2869183 1.3012313 1.3159519 1.3256850 1.3287763 1.3413899 1.3552779 1.3602500 1.3876736 1.3956836 1.4556909 1.4615189 1.5601192 1.6162491 1.7096664 1.7141594 1.7180647 1.7229370 1.7258260 1.7315989 1.7600394 1.7673133 1.7746621 1.7849913 1.8657997 1.8735816 1.8828868 1.8869433 1.9042413 1.9509725 1.9851667 1.9970790 1.9985344 1.9995826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 141 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6122.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5979.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 2558.560 Mflops Seclr4(Backtransform (CPU)) : 0.030 2205.357 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.08333 0.36364 0.08333 30 MATRIX SIZE 1370 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3813300 -3.3811090 -3.3808498 -3.3807381 -3.3789255 -3.3783898 -3.3755412 -3.3753400 -3.3719882 -3.3717472 -3.3713659 -3.3711433 -2.0353976 -2.0353084 -2.0353070 -2.0352653 -2.0352636 -2.0352065 -2.0351732 -2.0351479 -2.0351377 -2.0350798 -2.0350336 -2.0349896 -2.0343599 -2.0343149 -2.0342958 -2.0342934 -2.0340968 -2.0340592 -2.0340338 -2.0339983 -1.4856564 -1.4818227 -0.4363110 -0.4215402 -0.4116974 -0.4111596 -0.3943921 -0.3914757 -0.2893969 -0.2517578 -0.2291938 -0.2194739 0.1782232 0.2025447 0.2072354 0.2544530 0.2794104 0.2929728 0.2930444 0.2987978 0.3202261 0.3227579 0.3397677 0.3470825 0.3532231 0.3658296 0.3949455 0.4077321 0.4191052 0.4263907 0.4344402 0.4364701 0.4505862 0.4514841 0.4527003 0.4577953 0.5302984 0.5393238 0.5423020 0.5632008 0.5878531 0.5916149 0.6129791 0.6617882 0.7471620 0.7694828 0.8120019 0.8231871 0.8392673 0.8550015 0.8580893 0.8723408 0.8734344 0.8981967 0.9307334 0.9479247 0.9665509 1.0086761 1.0312093 1.0669231 1.0675831 1.0805908 1.1036373 1.1216015 1.1401344 1.1418044 1.1441802 1.1487612 1.1654732 1.1711616 1.1793502 1.1929739 1.1943353 1.2291158 1.2297898 1.2378182 1.2431900 1.2514184 1.2822874 1.2896508 1.3074296 1.3164080 1.3358869 1.3492363 1.3717640 1.3732711 1.3817193 1.4096206 1.4611537 1.4815545 1.5686353 1.6198414 1.6866644 1.6930075 1.7220935 1.7229372 1.7294515 1.7437097 1.7516337 1.7770641 1.7833617 1.7925962 1.8307959 1.8585990 1.8837217 1.8856545 1.9065890 1.9415256 1.9563158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1367 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1367 128 allocate hpanel 1.3 MB dimensions 1367 128 allocate spanelus 1.3 MB dimensions 1367 128 allocate slen 1.3 MB dimensions 1367 128 allocate x2 1.3 MB dimensions 1367 128 allocate legendre 17.4 MB dimensions 1367 13 128 allocate al,bl (row) 0.5 MB dimensions 1367 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1367 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1367 4 allocate phsc 0.0 MB dimensions 1367 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5676.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5940.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2703.172 Mflops Seclr4(Backtransform (CPU)) : 0.040 1658.461 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.16667 0.36364 0.16667 31 MATRIX SIZE 1367 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3813007 -3.3808206 -3.3807689 -3.3805613 -3.3789012 -3.3784144 -3.3758260 -3.3756199 -3.3719632 -3.3717230 -3.3713903 -3.3711669 -2.0353895 -2.0353571 -2.0353098 -2.0352861 -2.0352414 -2.0351964 -2.0351812 -2.0351430 -2.0351284 -2.0350851 -2.0350268 -2.0349942 -2.0343078 -2.0343065 -2.0342920 -2.0342827 -2.0340956 -2.0340619 -2.0340373 -2.0340077 -1.4854362 -1.4819986 -0.4440697 -0.4313163 -0.4099269 -0.4027563 -0.3944063 -0.3838886 -0.2838844 -0.2487115 -0.2340909 -0.2237660 0.1820905 0.2081214 0.2114949 0.2522770 0.2806401 0.2928600 0.2947543 0.2971671 0.3133694 0.3210414 0.3373855 0.3456380 0.3522743 0.3699379 0.3921017 0.4095157 0.4223068 0.4243347 0.4346105 0.4365132 0.4478138 0.4485216 0.4492277 0.4546715 0.5245303 0.5437253 0.5469435 0.5574754 0.5918397 0.5928402 0.6276718 0.6525725 0.7384273 0.7597977 0.8221006 0.8333096 0.8389612 0.8458003 0.8613741 0.8714820 0.9044819 0.9189926 0.9519383 0.9549881 0.9719627 1.0104376 1.0295264 1.0329802 1.0565132 1.0661868 1.0720773 1.1030488 1.1313252 1.1387048 1.1449447 1.1519293 1.1562519 1.1650982 1.1754324 1.1886155 1.1935361 1.2226029 1.2271224 1.2423904 1.2516400 1.2520859 1.2674580 1.2761665 1.2973288 1.3118932 1.3331300 1.3519916 1.3663908 1.4076748 1.4309365 1.4413114 1.4706253 1.5055774 1.5889416 1.6187067 1.6526587 1.6703038 1.7044987 1.7146074 1.7330483 1.7481576 1.7532964 1.7681347 1.7840595 1.8084641 1.8143636 1.8410871 1.8558470 1.8945814 1.9059190 1.9233293 1.9616480 1.9891141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1371 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1371 128 allocate hpanel 1.3 MB dimensions 1371 128 allocate spanelus 1.3 MB dimensions 1371 128 allocate slen 1.3 MB dimensions 1371 128 allocate x2 1.3 MB dimensions 1371 128 allocate legendre 17.4 MB dimensions 1371 13 128 allocate al,bl (row) 0.5 MB dimensions 1371 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1371 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1371 4 allocate phsc 0.0 MB dimensions 1371 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6135.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5856.790 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2726.971 Mflops Seclr4(Backtransform (CPU)) : 0.040 1679.929 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.25000 0.36364 0.25000 32 MATRIX SIZE 1371 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3812568 -3.3808106 -3.3803636 -3.3801091 -3.3788628 -3.3784526 -3.3762794 -3.3760671 -3.3719260 -3.3716883 -3.3714281 -3.3712022 -2.0354079 -2.0353753 -2.0353267 -2.0353124 -2.0352437 -2.0351995 -2.0351761 -2.0351321 -2.0351299 -2.0350600 -2.0350025 -2.0349976 -2.0343379 -2.0343064 -2.0343036 -2.0342964 -2.0340813 -2.0340776 -2.0340382 -2.0340169 -1.4850909 -1.4822835 -0.4507356 -0.4407342 -0.4079236 -0.3947049 -0.3940436 -0.3780924 -0.2761063 -0.2481083 -0.2369792 -0.2290160 0.1872225 0.2127302 0.2137825 0.2472692 0.2835540 0.2916154 0.2977605 0.2998211 0.3078635 0.3183898 0.3329202 0.3363317 0.3591519 0.3759334 0.3897257 0.4129731 0.4193155 0.4299739 0.4321353 0.4376533 0.4423768 0.4431765 0.4447402 0.4485088 0.5233774 0.5383214 0.5554242 0.5757494 0.5931642 0.5979663 0.6324974 0.6442782 0.7353468 0.7434109 0.8176829 0.8240280 0.8463312 0.8568560 0.8616163 0.8826879 0.9096726 0.9366490 0.9454651 0.9836451 0.9858419 1.0012450 1.0259797 1.0346103 1.0435646 1.0471739 1.0822640 1.0894210 1.1141026 1.1232924 1.1295571 1.1425668 1.1512533 1.1659051 1.1700189 1.1806027 1.1874032 1.2174369 1.2388123 1.2469572 1.2494325 1.2543989 1.2556446 1.2804283 1.2827767 1.3000429 1.3374187 1.3417601 1.3971941 1.4252863 1.4716157 1.4752497 1.4969699 1.5003272 1.5969660 1.6036402 1.6266073 1.6664773 1.6775221 1.6832461 1.7033106 1.7154102 1.7532869 1.7699302 1.7927665 1.8070148 1.8150878 1.8268876 1.8819206 1.8916560 1.9163905 1.9557571 1.9829764 1.9833516 1.9934489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1368 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1368 128 allocate hpanel 1.3 MB dimensions 1368 128 allocate spanelus 1.3 MB dimensions 1368 128 allocate slen 1.3 MB dimensions 1368 128 allocate x2 1.3 MB dimensions 1368 128 allocate legendre 17.4 MB dimensions 1368 13 128 allocate al,bl (row) 0.5 MB dimensions 1368 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1368 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1368 4 allocate phsc 0.0 MB dimensions 1368 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6095.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5953.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2775.185 Mflops Seclr4(Backtransform (CPU)) : 0.040 1672.585 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.36364 0.33333 33 MATRIX SIZE 1368 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3812020 -3.3808649 -3.3797695 -3.3795211 -3.3788146 -3.3784998 -3.3768665 -3.3766490 -3.3718822 -3.3716458 -3.3714724 -3.3712437 -2.0354026 -2.0353780 -2.0353374 -2.0353135 -2.0352372 -2.0351954 -2.0351722 -2.0351372 -2.0351225 -2.0350527 -2.0350306 -2.0350212 -2.0343329 -2.0342982 -2.0342912 -2.0342674 -2.0341009 -2.0340918 -2.0340320 -2.0340149 -1.4846497 -1.4826643 -0.4553832 -0.4485230 -0.4052594 -0.3954175 -0.3866023 -0.3750127 -0.2686056 -0.2532344 -0.2341731 -0.2327666 0.1915079 0.2098142 0.2150565 0.2410304 0.2894140 0.2927370 0.3015993 0.3037622 0.3070512 0.3149395 0.3264268 0.3282696 0.3670644 0.3835578 0.3888795 0.4175890 0.4178526 0.4295916 0.4309225 0.4341034 0.4352467 0.4371616 0.4380571 0.4467303 0.5320671 0.5393260 0.5713522 0.5895391 0.5951499 0.6034015 0.6288453 0.6399594 0.7258534 0.7287299 0.8018599 0.8309385 0.8496152 0.8561843 0.8739738 0.8848377 0.9088565 0.9179918 0.9264783 0.9676030 0.9860506 1.0085430 1.0506607 1.0509922 1.0532670 1.0750487 1.0799251 1.0942987 1.1001335 1.1221968 1.1239906 1.1277038 1.1458674 1.1700494 1.1749993 1.1809152 1.1826347 1.2014623 1.2245263 1.2340564 1.2556146 1.2571233 1.2596383 1.2740653 1.2897953 1.3136644 1.3192020 1.3520832 1.4252840 1.4257208 1.4563382 1.4773786 1.5147251 1.5307083 1.5768504 1.5815240 1.6083869 1.6304653 1.6453461 1.6700017 1.6715862 1.7306307 1.7338697 1.7784639 1.7967809 1.8089623 1.8244481 1.8472595 1.8825138 1.9047386 1.9402902 1.9650934 1.9668896 1.9704163 1.9933250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6122.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5979.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2742.777 Mflops Seclr4(Backtransform (CPU)) : 0.040 1677.479 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.41667 0.36364 0.41667 34 MATRIX SIZE 1370 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3811462 -3.3809203 -3.3790896 -3.3788456 -3.3787671 -3.3785466 -3.3775452 -3.3773208 -3.3718424 -3.3716087 -3.3715125 -3.3712817 -2.0353975 -2.0353767 -2.0353608 -2.0353473 -2.0352288 -2.0351983 -2.0351628 -2.0351208 -2.0350939 -2.0350493 -2.0350463 -2.0350358 -2.0343125 -2.0343074 -2.0342915 -2.0342777 -2.0341050 -2.0340950 -2.0340332 -2.0340269 -1.4841488 -1.4831209 -0.4575930 -0.4541056 -0.4022341 -0.3969493 -0.3806863 -0.3746149 -0.2639686 -0.2583185 -0.2331144 -0.2316140 0.1932628 0.2018406 0.2193575 0.2343091 0.2960791 0.2974630 0.3029150 0.3073856 0.3089504 0.3122901 0.3194070 0.3225295 0.3752790 0.3867952 0.3939393 0.4146457 0.4220418 0.4257013 0.4259663 0.4281479 0.4287202 0.4336865 0.4389199 0.4442824 0.5491006 0.5501009 0.5753428 0.5917338 0.6034641 0.6136465 0.6138893 0.6430253 0.7130193 0.7181353 0.7950015 0.8363471 0.8440808 0.8573380 0.8613628 0.8722790 0.9103886 0.9217931 0.9350095 0.9596823 0.9603448 0.9931097 1.0406178 1.0497805 1.0757959 1.0862214 1.0862645 1.1147364 1.1216161 1.1342255 1.1413615 1.1447695 1.1511177 1.1594172 1.1805386 1.1825020 1.1844948 1.1858495 1.2045082 1.2238585 1.2561457 1.2594566 1.2651435 1.2710937 1.2935405 1.3010181 1.3505094 1.3659168 1.4025273 1.4061223 1.4283524 1.5002227 1.5043930 1.5214043 1.5453771 1.5694763 1.6039606 1.6044378 1.6227389 1.6775166 1.6922054 1.7256825 1.7310672 1.7711770 1.7805271 1.8475497 1.8542584 1.8548685 1.8831775 1.8862710 1.9412184 1.9505258 1.9562427 1.9812034 1.9930328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1362 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1362 128 allocate hpanel 1.3 MB dimensions 1362 128 allocate spanelus 1.3 MB dimensions 1362 128 allocate slen 1.3 MB dimensions 1362 128 allocate x2 1.3 MB dimensions 1362 128 allocate legendre 17.3 MB dimensions 1362 13 128 allocate al,bl (row) 0.5 MB dimensions 1362 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1362 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1362 4 allocate phsc 0.0 MB dimensions 1362 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6015.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6015.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2784.099 Mflops Seclr4(Backtransform (CPU)) : 0.030 2195.135 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.36364 0.50000 35 MATRIX SIZE 1362 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3811167 -3.3809489 -3.3787451 -3.3785967 -3.3784884 -3.3782790 -3.3781145 -3.3778855 -3.3718246 -3.3715925 -3.3715295 -3.3712973 -2.0353635 -2.0353630 -2.0353490 -2.0353484 -2.0352053 -2.0352038 -2.0351342 -2.0351328 -2.0350645 -2.0350625 -2.0350460 -2.0350443 -2.0343101 -2.0343101 -2.0342750 -2.0342750 -2.0341010 -2.0341010 -2.0340202 -2.0340201 -1.4836268 -1.4836267 -0.4571745 -0.4571732 -0.3993078 -0.3993077 -0.3766051 -0.3766050 -0.2615040 -0.2614911 -0.2316163 -0.2316093 0.1956546 0.1956688 0.2265848 0.2266196 0.3004173 0.3004994 0.3050277 0.3050476 0.3105275 0.3105524 0.3184882 0.3185131 0.3824892 0.3826118 0.4047858 0.4050192 0.4236362 0.4236984 0.4250194 0.4250549 0.4298530 0.4300184 0.4411581 0.4412510 0.5607679 0.5607882 0.5784485 0.5784621 0.6053924 0.6054618 0.6343047 0.6343430 0.7105112 0.7105117 0.8098131 0.8098176 0.8472516 0.8472625 0.8659551 0.8659657 0.9242045 0.9242105 0.9441191 0.9441268 0.9711953 0.9712092 1.0308279 1.0308408 1.0922786 1.0922842 1.1170145 1.1170159 1.1225831 1.1225984 1.1498604 1.1498665 1.1582634 1.1582635 1.1832516 1.1832526 1.1902108 1.1902132 1.2099582 1.2099748 1.2589348 1.2589533 1.2712464 1.2712507 1.2964472 1.2964742 1.3630252 1.3630420 1.3846568 1.3846601 1.4561442 1.4561570 1.5088720 1.5088867 1.5571370 1.5571523 1.5873264 1.5873390 1.6747369 1.6747456 1.6933218 1.6933251 1.7560479 1.7560559 1.8010849 1.8010906 1.8725578 1.8725668 1.9036811 1.9037016 1.9246087 1.9246182 1.9729279 1.9729365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5739.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6149.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2799.600 Mflops Seclr4(Backtransform (CPU)) : 0.040 1682.381 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.45455 0.00000 36 MATRIX SIZE 1372 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3811226 -3.3810304 -3.3805478 -3.3799565 -3.3797233 -3.3791513 -3.3753789 -3.3753105 -3.3719166 -3.3718342 -3.3712837 -3.3712073 -2.0353449 -2.0353090 -2.0352795 -2.0352615 -2.0352607 -2.0352478 -2.0351505 -2.0351393 -2.0351359 -2.0351003 -2.0350673 -2.0350489 -2.0343472 -2.0343297 -2.0343104 -2.0343081 -2.0340754 -2.0340483 -2.0340211 -2.0340195 -1.4844185 -1.4830587 -0.4284106 -0.4233064 -0.4104554 -0.4054703 -0.4033353 -0.3995120 -0.2763945 -0.2632769 -0.2257208 -0.2224485 0.1862688 0.1985863 0.2235414 0.2503405 0.2638234 0.2792449 0.3029059 0.3075472 0.3151947 0.3152782 0.3434685 0.3509825 0.3523181 0.3590708 0.4076398 0.4180438 0.4192288 0.4278842 0.4294335 0.4408604 0.4429316 0.4469216 0.4503528 0.4503790 0.5380692 0.5383483 0.5505179 0.5648460 0.5913986 0.5925231 0.6257930 0.6503489 0.7753750 0.7860929 0.7878465 0.8202714 0.8246836 0.8391903 0.8602145 0.8632357 0.8737048 0.8835979 0.9015951 0.9060459 0.9915650 1.0341104 1.0481819 1.0674510 1.0843747 1.0929544 1.1026639 1.1088319 1.1253638 1.1602534 1.1649232 1.1656272 1.1740978 1.1765053 1.1798279 1.1853924 1.1864247 1.2221738 1.2290017 1.2324659 1.2589980 1.2590693 1.2869658 1.2910187 1.3069746 1.3141985 1.3169867 1.3516667 1.3606021 1.3657394 1.3798601 1.4007797 1.4137028 1.4335187 1.6016308 1.6469692 1.6606403 1.6808868 1.7050175 1.7143608 1.7547129 1.7625368 1.7679241 1.7875026 1.8236302 1.8287501 1.8458443 1.8511987 1.8543395 1.8913057 1.9350214 1.9595778 1.9748137 1.9969041 1.9982455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6149.121 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6149.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2777.022 Mflops Seclr4(Backtransform (CPU)) : 0.040 1670.616 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.08333 0.45455 0.08333 37 MATRIX SIZE 1372 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3810233 -3.3809339 -3.3805377 -3.3799653 -3.3797140 -3.3791598 -3.3754759 -3.3754073 -3.3719092 -3.3718263 -3.3712926 -3.3712164 -2.0353785 -2.0353495 -2.0352885 -2.0352788 -2.0352447 -2.0352265 -2.0351605 -2.0351299 -2.0351290 -2.0350897 -2.0350559 -2.0350260 -2.0343464 -2.0343295 -2.0343268 -2.0343095 -2.0340957 -2.0340671 -2.0340297 -2.0340187 -1.4843866 -1.4830731 -0.4337092 -0.4287687 -0.4051466 -0.4050178 -0.3993184 -0.3980929 -0.2747616 -0.2618790 -0.2275566 -0.2241695 0.1874318 0.1997385 0.2253212 0.2512374 0.2645967 0.2799577 0.3025348 0.3058787 0.3127183 0.3149141 0.3420959 0.3486927 0.3544721 0.3610404 0.4059768 0.4172897 0.4183438 0.4283390 0.4300858 0.4396441 0.4412184 0.4454755 0.4507085 0.4517724 0.5407169 0.5423994 0.5460289 0.5559052 0.5948963 0.6006462 0.6234930 0.6468247 0.7649347 0.7680115 0.8142861 0.8206041 0.8333084 0.8386942 0.8674055 0.8728247 0.8772313 0.8892552 0.9062719 0.9116592 0.9836190 1.0241877 1.0382707 1.0560231 1.0608069 1.1040622 1.1097752 1.1242434 1.1300946 1.1315172 1.1369475 1.1594669 1.1708153 1.1742400 1.1769725 1.1890181 1.2147045 1.2183553 1.2279277 1.2385622 1.2569004 1.2591209 1.2758376 1.2894601 1.3076590 1.3187677 1.3276854 1.3403980 1.3679760 1.3747169 1.3871996 1.4019464 1.4215872 1.4415853 1.6098075 1.6418244 1.6667331 1.6696608 1.7002196 1.7082431 1.7654309 1.7720697 1.7815855 1.7931242 1.8069090 1.8202898 1.8260137 1.8519915 1.8704653 1.8810096 1.9306359 1.9461913 1.9685445 1.9866426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1367 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1367 128 allocate hpanel 1.3 MB dimensions 1367 128 allocate spanelus 1.3 MB dimensions 1367 128 allocate slen 1.3 MB dimensions 1367 128 allocate x2 1.3 MB dimensions 1367 128 allocate legendre 17.4 MB dimensions 1367 13 128 allocate al,bl (row) 0.5 MB dimensions 1367 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1367 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1367 4 allocate phsc 0.0 MB dimensions 1367 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5676.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5676.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 2580.301 Mflops Seclr4(Backtransform (CPU)) : 0.040 1670.141 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.16667 0.45455 0.16667 38 MATRIX SIZE 1367 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3807365 -3.3806492 -3.3805100 -3.3799913 -3.3796885 -3.3791855 -3.3757583 -3.3756873 -3.3718846 -3.3718021 -3.3713171 -3.3712402 -2.0353751 -2.0353583 -2.0352994 -2.0352938 -2.0352276 -2.0352181 -2.0351623 -2.0351389 -2.0351095 -2.0350655 -2.0350529 -2.0350057 -2.0343228 -2.0343042 -2.0342844 -2.0342779 -2.0340940 -2.0340740 -2.0340293 -2.0340158 -1.4842947 -1.4831169 -0.4424732 -0.4381857 -0.4042135 -0.3988518 -0.3958064 -0.3893799 -0.2703163 -0.2583026 -0.2321345 -0.2285924 0.1902560 0.2021391 0.2286048 0.2501214 0.2697270 0.2827431 0.2995902 0.3048543 0.3073147 0.3140475 0.3380904 0.3425721 0.3597865 0.3661629 0.4021954 0.4131486 0.4197377 0.4296158 0.4326872 0.4362775 0.4407659 0.4414612 0.4486557 0.4498912 0.5364460 0.5426159 0.5515408 0.5562037 0.5997094 0.6101812 0.6199481 0.6401897 0.7500016 0.7534870 0.8229262 0.8305734 0.8458597 0.8477051 0.8696531 0.8744967 0.9018469 0.9094245 0.9279206 0.9349431 0.9678249 0.9930464 1.0147225 1.0358554 1.0638090 1.0853408 1.0864771 1.1029961 1.1283762 1.1388690 1.1426051 1.1469282 1.1637276 1.1701582 1.1734133 1.1859233 1.1995773 1.2146943 1.2461635 1.2523270 1.2533792 1.2608335 1.2613215 1.2902050 1.2978896 1.3188193 1.3247717 1.3498768 1.3909395 1.3982257 1.4095915 1.4155624 1.4332619 1.4492580 1.6267252 1.6282917 1.6446026 1.6773514 1.6920515 1.6949573 1.7553401 1.7767460 1.7845991 1.7967936 1.8157698 1.8258493 1.8269007 1.8513947 1.8618697 1.8736334 1.8948204 1.9204373 1.9543001 1.9861092 1.9986976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6176.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6176.051 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 2681.077 Mflops Seclr4(Backtransform (CPU)) : 0.040 1699.088 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.25000 0.45455 0.25000 39 MATRIX SIZE 1374 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3804683 -3.3802817 -3.3802002 -3.3800266 -3.3796481 -3.3792256 -3.3762093 -3.3761369 -3.3718478 -3.3717668 -3.3713542 -3.3712765 -2.0354107 -2.0353855 -2.0353278 -2.0353167 -2.0352256 -2.0352106 -2.0351508 -2.0351437 -2.0351015 -2.0350651 -2.0350389 -2.0350296 -2.0343209 -2.0343188 -2.0343088 -2.0343041 -2.0341101 -2.0340924 -2.0340364 -2.0340283 -1.4841539 -1.4831921 -0.4503941 -0.4470233 -0.4027577 -0.3981449 -0.3873049 -0.3818082 -0.2647048 -0.2550193 -0.2363692 -0.2335397 0.1930126 0.2031693 0.2290178 0.2439600 0.2805877 0.2892706 0.2968211 0.3034585 0.3057480 0.3126993 0.3317537 0.3339619 0.3671164 0.3733558 0.3992954 0.4102841 0.4222353 0.4308190 0.4313517 0.4354008 0.4357725 0.4414536 0.4418359 0.4427569 0.5335847 0.5368465 0.5681911 0.5749529 0.6001800 0.6132973 0.6194740 0.6357602 0.7372462 0.7375496 0.8241238 0.8267614 0.8505140 0.8613113 0.8793467 0.8838481 0.9011451 0.9142761 0.9457937 0.9548436 0.9816860 0.9833200 1.0163968 1.0284305 1.0405733 1.0561120 1.0683535 1.1081955 1.1189358 1.1288337 1.1318294 1.1463004 1.1628828 1.1735578 1.1759707 1.1790776 1.1849400 1.1989540 1.2434971 1.2446401 1.2558787 1.2581906 1.2673873 1.2809094 1.3003346 1.3154701 1.3265188 1.3632812 1.3988097 1.4257221 1.4299665 1.4411438 1.4512836 1.4737994 1.6015205 1.6036684 1.6356678 1.6603941 1.6950889 1.7087282 1.7234719 1.7473436 1.7737007 1.7830755 1.8012874 1.8123749 1.8167670 1.8427456 1.8718752 1.8845127 1.9118379 1.9429249 1.9624748 1.9697363 1.9915518 1.9965053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1366 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1366 128 allocate hpanel 1.3 MB dimensions 1366 128 allocate spanelus 1.3 MB dimensions 1366 128 allocate slen 1.3 MB dimensions 1366 128 allocate x2 1.3 MB dimensions 1366 128 allocate legendre 17.3 MB dimensions 1366 13 128 allocate al,bl (row) 0.5 MB dimensions 1366 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1366 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1366 4 allocate phsc 0.0 MB dimensions 1366 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 6535.630 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5792.945 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 2614.252 Mflops Seclr4(Backtransform (CPU)) : 0.040 1667.698 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.45455 0.33333 40 MATRIX SIZE 1366 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3804157 -3.3800893 -3.3796926 -3.3795999 -3.3795971 -3.3792722 -3.3767945 -3.3767209 -3.3718038 -3.3717235 -3.3713967 -3.3713192 -2.0353946 -2.0353770 -2.0353427 -2.0353414 -2.0352148 -2.0351897 -2.0351561 -2.0351248 -2.0350825 -2.0350651 -2.0350405 -2.0350390 -2.0343213 -2.0343185 -2.0342869 -2.0342709 -2.0340981 -2.0340950 -2.0340286 -2.0340284 -1.4839803 -1.4833001 -0.4563477 -0.4540325 -0.4009890 -0.3975551 -0.3805361 -0.3765296 -0.2610746 -0.2560098 -0.2359642 -0.2356954 0.1933775 0.2002180 0.2269799 0.2370956 0.2931167 0.2970055 0.2987226 0.3034955 0.3075824 0.3108046 0.3240396 0.3248799 0.3757805 0.3821759 0.3985361 0.4099286 0.4243338 0.4266798 0.4283969 0.4295174 0.4311350 0.4331301 0.4379964 0.4417343 0.5410935 0.5412510 0.5830644 0.5899848 0.6047580 0.6162912 0.6190275 0.6333648 0.7212108 0.7237699 0.8085619 0.8241616 0.8561156 0.8700740 0.8713922 0.8717328 0.9083318 0.9177228 0.9449921 0.9535377 0.9703456 0.9855131 1.0248378 1.0433348 1.0680807 1.0731739 1.0797675 1.0964798 1.0967063 1.1102880 1.1423076 1.1499304 1.1580709 1.1620670 1.1806322 1.1814659 1.1834259 1.1861032 1.2263307 1.2316417 1.2587635 1.2595120 1.2681174 1.2741727 1.2942417 1.3023905 1.3557742 1.3771616 1.3890951 1.4133875 1.4357882 1.4654369 1.5014092 1.5231495 1.5713005 1.5824409 1.6062389 1.6158437 1.6712996 1.6960623 1.7162473 1.7177171 1.7305154 1.7679141 1.7948586 1.8182272 1.8227733 1.8482340 1.8700246 1.8830438 1.9349351 1.9555142 1.9749765 1.9946100 1.9968702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6122.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5979.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2721.008 Mflops Seclr4(Backtransform (CPU)) : 0.040 1677.479 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.41667 0.45455 0.41667 41 MATRIX SIZE 1370 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3803624 -3.3801409 -3.3795485 -3.3793327 -3.3790002 -3.3789233 -3.3774717 -3.3773945 -3.3717661 -3.3716853 -3.3714368 -3.3713579 -2.0353886 -2.0353884 -2.0353672 -2.0353353 -2.0351963 -2.0351953 -2.0351710 -2.0351439 -2.0350942 -2.0350579 -2.0350530 -2.0350469 -2.0343152 -2.0343040 -2.0342874 -2.0342862 -2.0341198 -2.0341029 -2.0340384 -2.0340175 -1.4837923 -1.4834401 -0.4598384 -0.4586613 -0.3992591 -0.3974101 -0.3759280 -0.3738211 -0.2609076 -0.2593028 -0.2340037 -0.2331468 0.1911913 0.1944119 0.2271427 0.2327050 0.2996676 0.3032175 0.3048036 0.3080647 0.3084603 0.3101120 0.3165317 0.3169137 0.3852031 0.3924955 0.3982618 0.4112575 0.4180566 0.4200270 0.4215510 0.4220625 0.4289588 0.4320421 0.4377774 0.4398854 0.5547627 0.5588398 0.5818740 0.5945400 0.6065111 0.6080932 0.6313794 0.6452059 0.7091680 0.7113313 0.7914749 0.8101304 0.8411171 0.8472252 0.8735115 0.8875146 0.9202432 0.9347898 0.9418711 0.9483846 0.9533963 0.9724630 1.0410812 1.0529774 1.0601600 1.0670854 1.1003612 1.1075712 1.1213301 1.1260044 1.1457231 1.1479186 1.1519796 1.1573695 1.1844089 1.1848769 1.1856806 1.1928593 1.2119434 1.2209491 1.2616972 1.2625274 1.2681274 1.2735325 1.2875988 1.2918732 1.3483372 1.3577548 1.3866604 1.3965349 1.4617745 1.5102881 1.5292165 1.5311982 1.5563116 1.5684654 1.5925140 1.5996182 1.6262145 1.6670737 1.6816642 1.6857005 1.7114815 1.7405193 1.8032674 1.8209891 1.8634074 1.8733904 1.8932428 1.8939041 1.9428312 1.9548977 1.9698861 1.9737032 1.9832591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1362 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1362 128 allocate hpanel 1.3 MB dimensions 1362 128 allocate spanelus 1.3 MB dimensions 1362 128 allocate slen 1.3 MB dimensions 1362 128 allocate x2 1.3 MB dimensions 1362 128 allocate legendre 17.3 MB dimensions 1362 13 128 allocate al,bl (row) 0.5 MB dimensions 1362 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1362 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1362 4 allocate phsc 0.0 MB dimensions 1362 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6015.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6015.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2761.279 Mflops Seclr4(Backtransform (CPU)) : 0.040 1669.540 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.45455 0.50000 42 MATRIX SIZE 1362 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3803353 -3.3801676 -3.3795216 -3.3793545 -3.3784324 -3.3783542 -3.3780397 -3.3779609 -3.3717481 -3.3716685 -3.3714529 -3.3713733 -2.0353805 -2.0353800 -2.0353442 -2.0353437 -2.0351972 -2.0351961 -2.0351492 -2.0351476 -2.0350554 -2.0350539 -2.0350538 -2.0350519 -2.0343071 -2.0343070 -2.0342845 -2.0342845 -2.0341029 -2.0341029 -2.0340207 -2.0340206 -1.4836074 -1.4836074 -0.4606301 -0.4606289 -0.3979740 -0.3979739 -0.3736536 -0.3736536 -0.2611096 -0.2610984 -0.2322503 -0.2322411 0.1906283 0.1906461 0.2295651 0.2295960 0.3037281 0.3038104 0.3089851 0.3090049 0.3104326 0.3104602 0.3124904 0.3125189 0.3938307 0.3939728 0.4040195 0.4042480 0.4158713 0.4159480 0.4182931 0.4183188 0.4309101 0.4310625 0.4380882 0.4381886 0.5700061 0.5700377 0.5846755 0.5846875 0.5992920 0.5993434 0.6492914 0.6493583 0.7054992 0.7055057 0.7897523 0.7897536 0.8367019 0.8367139 0.8903603 0.8903687 0.9208177 0.9208279 0.9528054 0.9528274 0.9577855 0.9577887 1.0487162 1.0487220 1.0603934 1.0604018 1.1115946 1.1116104 1.1220935 1.1220987 1.1546375 1.1546423 1.1563730 1.1563756 1.1859196 1.1859298 1.1873062 1.1873215 1.2271335 1.2271363 1.2663744 1.2663900 1.2731804 1.2731814 1.2889511 1.2889768 1.3225750 1.3225810 1.3908682 1.3908766 1.5111076 1.5111094 1.5208532 1.5208533 1.5661026 1.5661304 1.6003747 1.6003945 1.6148896 1.6149020 1.6872198 1.6872230 1.7067712 1.7067869 1.8074438 1.8074731 1.9018106 1.9018229 1.9103530 1.9103761 1.9434032 1.9434202 1.9617041 1.9617202 1.9774729 1.9774755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5827.473 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5827.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 2669.072 Mflops Seclr4(Backtransform (CPU)) : 0.040 1711.477 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.16667 0.00000 0.00000 43 MATRIX SIZE 1379 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3829993 -3.3824264 -3.3810026 -3.3803825 -3.3772240 -3.3767712 -3.3759719 -3.3754763 -3.3721331 -3.3715549 -3.3715482 -3.3710083 -2.0354240 -2.0353611 -2.0352906 -2.0352758 -2.0352592 -2.0352592 -2.0351369 -2.0351071 -2.0351017 -2.0350807 -2.0349598 -2.0349534 -2.0343778 -2.0343755 -2.0342812 -2.0342639 -2.0340946 -2.0340717 -2.0340634 -2.0340073 -1.4879175 -1.4796449 -0.4312517 -0.4282519 -0.4224537 -0.3940470 -0.3882884 -0.3843021 -0.3245977 -0.2363388 -0.2326060 -0.2074929 0.1688540 0.1829877 0.1913945 0.2748902 0.2784401 0.2910914 0.2965108 0.2990930 0.3314635 0.3348365 0.3354699 0.3571248 0.3578694 0.3697767 0.3869871 0.3883434 0.4322409 0.4328410 0.4340844 0.4364182 0.4529029 0.4684646 0.4691700 0.4753893 0.4785065 0.4840413 0.5272572 0.5466638 0.5489086 0.5869938 0.6507512 0.6888193 0.7127190 0.7893498 0.7966326 0.8334652 0.8574427 0.8664703 0.8870320 0.9053133 0.9217481 0.9272939 0.9527377 0.9763783 0.9849039 0.9899018 0.9927320 1.0654225 1.0684202 1.0889610 1.0925279 1.1276952 1.1424831 1.1434658 1.1476331 1.1478608 1.1486658 1.1555215 1.1565275 1.1724511 1.1757006 1.1760300 1.1813666 1.2086060 1.2303925 1.2362329 1.2660460 1.2672945 1.3114917 1.3538635 1.3820930 1.4201680 1.4321661 1.4601156 1.4735534 1.4922096 1.5149193 1.5718675 1.5797281 1.5875586 1.5903414 1.5986965 1.6349511 1.6510380 1.6510747 1.6557814 1.7589932 1.7658523 1.7744746 1.7798341 1.7919512 1.8724127 1.8952576 1.8972106 1.9032215 1.9402961 1.9461765 1.9731478 1.9940777 1.9977360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6203.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6203.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2756.916 Mflops Seclr4(Backtransform (CPU)) : 0.040 1704.038 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.25000 0.00000 0.08333 44 MATRIX SIZE 1376 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829513 -3.3824738 -3.3805414 -3.3799324 -3.3771879 -3.3768070 -3.3764273 -3.3759182 -3.3720934 -3.3715867 -3.3715208 -3.3710429 -2.0354156 -2.0353383 -2.0353131 -2.0352843 -2.0352517 -2.0352307 -2.0351363 -2.0351022 -2.0350988 -2.0350715 -2.0349997 -2.0349590 -2.0343692 -2.0343396 -2.0342970 -2.0342810 -2.0341352 -2.0340721 -2.0340563 -2.0340054 -1.4871439 -1.4803868 -0.4311456 -0.4244967 -0.4189853 -0.4037198 -0.3911656 -0.3886073 -0.3104039 -0.2415942 -0.2316215 -0.2118315 0.1822758 0.1949884 0.2020139 0.2629348 0.2832372 0.2943774 0.2956108 0.2993249 0.3144071 0.3282729 0.3365502 0.3445726 0.3578448 0.3716968 0.3822481 0.3929512 0.4330190 0.4343784 0.4352093 0.4381908 0.4518990 0.4631886 0.4641292 0.4738840 0.4820391 0.4883971 0.5326152 0.5467022 0.5619288 0.5847883 0.6238450 0.6789915 0.7263201 0.7994747 0.8040800 0.8462609 0.8718178 0.8771029 0.8862046 0.9087339 0.9201571 0.9257045 0.9569514 0.9663296 0.9782794 0.9979620 1.0081868 1.0566252 1.0578989 1.0755067 1.0834172 1.0981203 1.1010312 1.1326285 1.1490419 1.1499882 1.1560698 1.1571603 1.1620706 1.1697605 1.1735498 1.1746968 1.1933327 1.2179488 1.2443578 1.2525640 1.2612619 1.2630661 1.2980115 1.3277759 1.3785698 1.3887571 1.3937113 1.4656017 1.4828099 1.5054098 1.5070045 1.5639964 1.5855183 1.5913088 1.6360468 1.6519294 1.6646735 1.6745932 1.6747854 1.6960559 1.7515740 1.7637954 1.7697711 1.7721698 1.7990713 1.8415456 1.8465609 1.8785274 1.8903638 1.9221786 1.9322925 1.9461421 1.9658352 1.9989344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6203.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6203.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2713.839 Mflops Seclr4(Backtransform (CPU)) : 0.030 2256.273 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.00000 0.16667 45 MATRIX SIZE 1376 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3828918 -3.3825336 -3.3799428 -3.3793500 -3.3771442 -3.3770189 -3.3768499 -3.3764979 -3.3720467 -3.3716321 -3.3714821 -3.3710844 -2.0354262 -2.0353355 -2.0353258 -2.0352928 -2.0352899 -2.0352179 -2.0351335 -2.0351305 -2.0350883 -2.0350713 -2.0350181 -2.0349645 -2.0343531 -2.0343220 -2.0342978 -2.0342705 -2.0341331 -2.0340794 -2.0340652 -2.0340151 -1.4861394 -1.4813588 -0.4301021 -0.4195161 -0.4159902 -0.4111807 -0.3955286 -0.3941157 -0.2951258 -0.2507749 -0.2272911 -0.2169436 0.1952519 0.2054858 0.2156041 0.2539046 0.2886425 0.2898556 0.2902238 0.2998927 0.3000047 0.3212714 0.3327611 0.3426044 0.3561146 0.3727208 0.3815300 0.3990455 0.4302495 0.4347096 0.4361095 0.4451190 0.4506980 0.4548404 0.4567952 0.4621202 0.4985655 0.5073562 0.5360443 0.5465997 0.5791291 0.5796435 0.6064566 0.6630196 0.7434682 0.7857043 0.7999917 0.8358368 0.8540415 0.8839825 0.8975476 0.8981563 0.9456886 0.9487472 0.9500134 0.9731273 0.9733613 0.9862226 1.0339490 1.0560498 1.0588259 1.0616982 1.0623966 1.0978018 1.1162277 1.1196714 1.1359244 1.1487605 1.1546752 1.1552659 1.1580932 1.1701798 1.1731992 1.1917609 1.2174618 1.2291037 1.2460336 1.2511819 1.2591937 1.2752822 1.2966956 1.3029219 1.3277987 1.3603859 1.3990446 1.4412713 1.4550341 1.4829278 1.5424040 1.5510637 1.5875355 1.6016924 1.6555810 1.6802135 1.6864001 1.6932618 1.7089856 1.7490122 1.7567810 1.7616170 1.7671178 1.7742980 1.7775626 1.7851722 1.8613066 1.8673948 1.8782311 1.8904812 1.9289879 1.9381457 1.9939271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5827.473 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5959.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 2552.178 Mflops Seclr4(Backtransform (CPU)) : 0.040 1699.592 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.41667 0.00000 0.25000 46 MATRIX SIZE 1379 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3828305 -3.3825960 -3.3792543 -3.3786798 -3.3777034 -3.3771642 -3.3771024 -3.3768925 -3.3720052 -3.3716735 -3.3714462 -3.3711203 -2.0353948 -2.0353598 -2.0353257 -2.0353025 -2.0352883 -2.0352421 -2.0351366 -2.0351311 -2.0351054 -2.0350754 -2.0350675 -2.0349691 -2.0343362 -2.0343300 -2.0342946 -2.0342830 -2.0341467 -2.0340898 -2.0340614 -2.0340168 -1.4849757 -1.4824980 -0.4276924 -0.4204035 -0.4136013 -0.4090183 -0.4012294 -0.4003965 -0.2806405 -0.2588951 -0.2246601 -0.2213776 0.2048020 0.2054986 0.2319718 0.2570853 0.2641759 0.2792946 0.2980965 0.3002251 0.3042069 0.3144870 0.3287424 0.3480971 0.3522283 0.3661088 0.3923320 0.4065986 0.4238189 0.4294676 0.4391350 0.4495037 0.4497851 0.4501084 0.4511107 0.4520810 0.5181794 0.5338387 0.5378502 0.5465837 0.5696927 0.5992299 0.6000638 0.6412078 0.7591358 0.7639468 0.7871474 0.8003925 0.8539220 0.8767711 0.8930087 0.9064985 0.9355438 0.9408184 0.9448035 0.9608107 0.9971142 1.0260413 1.0433626 1.0512959 1.0634953 1.0654299 1.0832733 1.0867881 1.1194418 1.1364483 1.1383346 1.1493332 1.1554275 1.1565838 1.1660018 1.1729922 1.1837892 1.2000074 1.2355180 1.2379463 1.2425506 1.2511476 1.2543148 1.2796051 1.2872683 1.2939068 1.3133262 1.3234083 1.3997161 1.4113378 1.4194988 1.4506684 1.5246536 1.5285172 1.6141821 1.6206727 1.6427978 1.6653238 1.6913978 1.7123095 1.7326559 1.7526282 1.7566928 1.7581815 1.7678033 1.7699442 1.8017638 1.8457585 1.8637598 1.8640387 1.8645119 1.8905268 1.9206999 1.9631699 1.9841137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1385 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1385 128 allocate hpanel 1.4 MB dimensions 1385 128 allocate spanelus 1.4 MB dimensions 1385 128 allocate slen 1.4 MB dimensions 1385 128 allocate x2 1.4 MB dimensions 1385 128 allocate legendre 17.6 MB dimensions 1385 13 128 allocate al,bl (row) 0.5 MB dimensions 1385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1385 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1385 4 allocate phsc 0.0 MB dimensions 1385 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5903.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6038.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 2724.863 Mflops Seclr4(Backtransform (CPU)) : 0.040 1714.414 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.50000 0.00000 0.33333 47 MATRIX SIZE 1385 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3827970 -3.3826293 -3.3786758 -3.3782822 -3.3781174 -3.3777237 -3.3770824 -3.3769141 -3.3719884 -3.3716933 -3.3714302 -3.3711350 -2.0353901 -2.0353806 -2.0353168 -2.0352959 -2.0352899 -2.0352496 -2.0351434 -2.0351209 -2.0351174 -2.0350963 -2.0350396 -2.0350306 -2.0343440 -2.0343210 -2.0343127 -2.0342985 -2.0341589 -2.0340944 -2.0340593 -2.0340560 -1.4837346 -1.4837290 -0.4255059 -0.4238211 -0.4075755 -0.4071161 -0.4069888 -0.4040114 -0.2684209 -0.2661911 -0.2241984 -0.2240367 0.1979363 0.2114322 0.2409151 0.2507885 0.2658117 0.2696887 0.2996147 0.3061053 0.3074684 0.3086966 0.3333542 0.3426987 0.3570885 0.3584292 0.4072954 0.4143924 0.4152700 0.4175744 0.4426101 0.4439414 0.4440784 0.4485853 0.4489386 0.4580369 0.5367731 0.5374689 0.5493997 0.5556879 0.5625572 0.5984271 0.6127074 0.6177835 0.7440846 0.7673453 0.7736159 0.7874393 0.8452327 0.8896612 0.8933633 0.8959099 0.9066894 0.9212665 0.9452688 0.9587697 1.0267270 1.0350882 1.0416265 1.0533994 1.0673358 1.0864730 1.0869588 1.1010268 1.1438052 1.1472828 1.1479256 1.1488401 1.1569527 1.1603574 1.1638481 1.1927917 1.1948623 1.1967626 1.2299034 1.2386646 1.2486536 1.2511183 1.2589223 1.2697977 1.2905387 1.2912848 1.3099903 1.3270754 1.3469809 1.3868313 1.4239783 1.4360924 1.4837006 1.5111687 1.6159424 1.6254673 1.6447185 1.6587803 1.6941579 1.6964569 1.7275728 1.7524164 1.7524795 1.7668735 1.7693663 1.7850600 1.8106766 1.8768880 1.8778444 1.8954798 1.9176820 1.9183340 1.9268534 1.9287918 1.9644916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5814.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5814.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2791.106 Mflops Seclr4(Backtransform (CPU)) : 0.040 1708.996 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.58333 0.00000 0.41667 48 MATRIX SIZE 1378 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3828297 -3.3825969 -3.3792535 -3.3786773 -3.3777036 -3.3771642 -3.3771027 -3.3768930 -3.3720068 -3.3716744 -3.3714452 -3.3711197 -2.0354091 -2.0353377 -2.0352958 -2.0352863 -2.0352837 -2.0352752 -2.0351518 -2.0351278 -2.0351193 -2.0350659 -2.0350389 -2.0349738 -2.0343322 -2.0343165 -2.0342986 -2.0342958 -2.0341337 -2.0341318 -2.0340580 -2.0340440 -1.4849688 -1.4825019 -0.4290025 -0.4197892 -0.4134423 -0.4124050 -0.4004825 -0.3988923 -0.2744010 -0.2587706 -0.2257066 -0.2240948 0.1907822 0.2165410 0.2206003 0.2529665 0.2711431 0.2830639 0.2983046 0.2985812 0.3120501 0.3159474 0.3366892 0.3408367 0.3509529 0.3634860 0.4039012 0.4046849 0.4235075 0.4237098 0.4350446 0.4393251 0.4492559 0.4500929 0.4502315 0.4623173 0.5283856 0.5407335 0.5461450 0.5659599 0.5746992 0.5850766 0.5959164 0.6311048 0.7387897 0.7558315 0.7775258 0.8127956 0.8405500 0.8605128 0.8820233 0.9069173 0.9102909 0.9212679 0.9313196 0.9621066 1.0252459 1.0294113 1.0435736 1.0580573 1.0627874 1.0848029 1.1074108 1.1275211 1.1442284 1.1459510 1.1500008 1.1545286 1.1584909 1.1620402 1.1741476 1.1847158 1.1978975 1.2048055 1.2263148 1.2343437 1.2395109 1.2497265 1.2514568 1.2745474 1.2975946 1.3021013 1.3284843 1.3297848 1.3529799 1.3607740 1.4395796 1.4529506 1.4550864 1.4930700 1.5953719 1.6291687 1.6436775 1.6762543 1.6762703 1.6818876 1.7332283 1.7394948 1.7411210 1.7772611 1.7789490 1.8074184 1.8166783 1.8700120 1.8831109 1.9134751 1.9168641 1.9180635 1.9249746 1.9565392 1.9691304 1.9769633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1383 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1383 128 allocate hpanel 1.4 MB dimensions 1383 128 allocate spanelus 1.4 MB dimensions 1383 128 allocate slen 1.4 MB dimensions 1383 128 allocate x2 1.4 MB dimensions 1383 128 allocate legendre 17.6 MB dimensions 1383 13 128 allocate al,bl (row) 0.5 MB dimensions 1383 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1383 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1383 4 allocate phsc 0.0 MB dimensions 1383 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6298.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6011.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 2713.076 Mflops Seclr4(Backtransform (CPU)) : 0.040 1733.374 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.66667 0.00000 0.50000 49 MATRIX SIZE 1383 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3828908 -3.3825358 -3.3799434 -3.3793492 -3.3771455 -3.3770205 -3.3768506 -3.3764973 -3.3720477 -3.3716332 -3.3714823 -3.3710849 -2.0354676 -2.0353271 -2.0353051 -2.0352845 -2.0352827 -2.0352736 -2.0351713 -2.0351222 -2.0351185 -2.0350776 -2.0350194 -2.0349613 -2.0343472 -2.0343173 -2.0343011 -2.0342820 -2.0341496 -2.0341142 -2.0340577 -2.0340430 -1.4861320 -1.4813612 -0.4309353 -0.4218950 -0.4193428 -0.4087603 -0.3942969 -0.3941631 -0.2854526 -0.2506050 -0.2272892 -0.2227581 0.1853563 0.2040459 0.2154783 0.2478136 0.2876924 0.2916120 0.2930137 0.3019993 0.3133715 0.3183948 0.3401986 0.3426542 0.3493291 0.3681620 0.3932358 0.3963363 0.4283706 0.4294430 0.4363606 0.4367355 0.4505113 0.4553178 0.4568896 0.4665196 0.5097349 0.5383452 0.5388121 0.5447199 0.5831790 0.5840099 0.5963745 0.6470719 0.7174292 0.7824825 0.7962365 0.8342537 0.8383815 0.8444109 0.8788636 0.8997278 0.9226580 0.9248141 0.9487139 0.9488047 0.9827945 1.0137748 1.0486638 1.0732865 1.0790380 1.0997237 1.1046852 1.1197608 1.1279734 1.1443135 1.1485627 1.1538011 1.1592347 1.1604119 1.1624664 1.1646741 1.1939758 1.2138372 1.2176302 1.2279753 1.2323070 1.2595067 1.2600866 1.2640377 1.3062103 1.3275349 1.3358812 1.3549252 1.3723522 1.3785246 1.4652498 1.4661370 1.4673505 1.4854848 1.5842858 1.6244314 1.6324952 1.6390807 1.6709900 1.7142955 1.7383538 1.7392597 1.7412495 1.7712992 1.7889363 1.8011995 1.8353412 1.8484165 1.8602915 1.8651325 1.8710977 1.9076448 1.9135896 1.9684519 1.9715656 1.9814197 1.9867229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5814.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6230.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2725.690 Mflops Seclr4(Backtransform (CPU)) : 0.040 1708.996 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.75000 0.00000 0.58333 50 MATRIX SIZE 1378 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829506 -3.3824747 -3.3805418 -3.3799319 -3.3771880 -3.3768061 -3.3764273 -3.3759201 -3.3720937 -3.3715866 -3.3715229 -3.3710434 -2.0354748 -2.0353299 -2.0353103 -2.0352879 -2.0352715 -2.0352447 -2.0351677 -2.0351186 -2.0350930 -2.0350850 -2.0349881 -2.0349610 -2.0343721 -2.0343176 -2.0343014 -2.0342901 -2.0341475 -2.0340916 -2.0340598 -2.0340130 -1.4871369 -1.4803879 -0.4316029 -0.4256326 -0.4243333 -0.4009022 -0.3906575 -0.3886246 -0.2995604 -0.2430923 -0.2296194 -0.2191754 0.1791989 0.1916642 0.2042703 0.2546737 0.2863405 0.2896593 0.2969812 0.3123194 0.3196774 0.3206956 0.3366085 0.3510033 0.3542920 0.3694974 0.3888888 0.3901095 0.4240813 0.4316787 0.4365577 0.4397627 0.4518218 0.4632758 0.4649471 0.4752395 0.4905362 0.5070087 0.5348566 0.5448274 0.5687338 0.5926597 0.6073282 0.6641165 0.7054731 0.7960433 0.8015459 0.8408251 0.8414606 0.8629081 0.8962356 0.9012608 0.9211429 0.9339262 0.9369018 0.9472831 0.9552677 1.0046977 1.0477497 1.0632274 1.0817316 1.1072740 1.1098464 1.1113536 1.1297330 1.1375834 1.1387265 1.1446531 1.1516321 1.1560633 1.1668308 1.1685739 1.1769797 1.2070092 1.2096183 1.2142405 1.2358809 1.2529549 1.2694291 1.2740941 1.3230347 1.3390068 1.3601891 1.3905558 1.3962819 1.4036539 1.4400330 1.4827336 1.5071751 1.5100756 1.5779099 1.5984509 1.6291436 1.6404205 1.6586705 1.7129732 1.7149726 1.7374340 1.7497311 1.7565604 1.7798318 1.7861041 1.8204680 1.8208749 1.8356454 1.8550090 1.8895947 1.9017454 1.9250897 1.9295255 1.9552255 1.9992283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1367 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1367 128 allocate hpanel 1.3 MB dimensions 1367 128 allocate spanelus 1.3 MB dimensions 1367 128 allocate slen 1.3 MB dimensions 1367 128 allocate x2 1.3 MB dimensions 1367 128 allocate legendre 17.4 MB dimensions 1367 13 128 allocate al,bl (row) 0.5 MB dimensions 1367 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1367 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1367 4 allocate phsc 0.0 MB dimensions 1367 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6082.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5940.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2724.798 Mflops Seclr4(Backtransform (CPU)) : 0.040 1693.499 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.83333 0.00000 0.66667 51 MATRIX SIZE 1367 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829977 -3.3824282 -3.3810019 -3.3803806 -3.3772229 -3.3767705 -3.3759708 -3.3754758 -3.3721325 -3.3715560 -3.3715464 -3.3710086 -2.0354461 -2.0353338 -2.0352913 -2.0352613 -2.0352477 -2.0352349 -2.0351669 -2.0351079 -2.0350897 -2.0350800 -2.0349544 -2.0349344 -2.0343745 -2.0343557 -2.0343046 -2.0342738 -2.0341389 -2.0340865 -2.0340617 -2.0339891 -1.4879120 -1.4796452 -0.4314677 -0.4281244 -0.4278847 -0.3922719 -0.3881441 -0.3843031 -0.3150940 -0.2387407 -0.2299061 -0.2141534 0.1705692 0.1835921 0.1906771 0.2648865 0.2832195 0.2883799 0.2969922 0.3093933 0.3266846 0.3314088 0.3382918 0.3567090 0.3623592 0.3694053 0.3860709 0.3891808 0.4239559 0.4324241 0.4366501 0.4385480 0.4528979 0.4685331 0.4738217 0.4766463 0.4843017 0.4857641 0.5286690 0.5452329 0.5538883 0.5940652 0.6261349 0.6777346 0.7011956 0.7931970 0.7965314 0.8295502 0.8578581 0.8858930 0.8918663 0.8919186 0.9095551 0.9267139 0.9327495 0.9644603 0.9702675 0.9970831 1.0532219 1.0572980 1.0584762 1.1144564 1.1180792 1.1182053 1.1263297 1.1370465 1.1451498 1.1465256 1.1512119 1.1516403 1.1575322 1.1713335 1.1762998 1.1960203 1.2002911 1.2099252 1.2332285 1.2383582 1.2792224 1.2817659 1.3298657 1.3674464 1.3875719 1.4061359 1.4159536 1.4190913 1.4380480 1.4746100 1.5359048 1.5551928 1.5673459 1.5726813 1.6310851 1.6323790 1.6477103 1.6487366 1.6699645 1.6964352 1.7592202 1.7651821 1.7678072 1.7681301 1.8013842 1.8282003 1.8580807 1.8854152 1.8857741 1.9294654 1.9498909 1.9505425 1.9597235 1.9773037 1.9964473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6203.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6203.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2778.971 Mflops Seclr4(Backtransform (CPU)) : 0.040 1704.038 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.91667 0.00000 0.75000 52 MATRIX SIZE 1376 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3830276 -3.3823986 -3.3812933 -3.3806649 -3.3772459 -3.3767482 -3.3756855 -3.3751965 -3.3721591 -3.3715788 -3.3715224 -3.3709863 -2.0354746 -2.0353352 -2.0352761 -2.0352668 -2.0352666 -2.0352515 -2.0351723 -2.0351244 -2.0351198 -2.0351058 -2.0349302 -2.0348953 -2.0343786 -2.0343566 -2.0342941 -2.0342856 -2.0341402 -2.0341198 -2.0340445 -2.0339813 -1.4884016 -1.4791803 -0.4310684 -0.4305028 -0.4284135 -0.3867092 -0.3843980 -0.3815548 -0.3293158 -0.2399773 -0.2258257 -0.2092223 0.1616832 0.1797276 0.1797665 0.2715114 0.2839434 0.2874837 0.2962438 0.3056669 0.3277815 0.3325671 0.3513436 0.3567234 0.3703167 0.3706704 0.3840333 0.3895844 0.4280247 0.4328936 0.4331679 0.4417413 0.4535715 0.4611395 0.4719922 0.4720405 0.4879989 0.4928430 0.5206244 0.5428128 0.5456962 0.5919163 0.6512644 0.6899112 0.6998263 0.7793745 0.7835387 0.8294239 0.8488094 0.8645136 0.8863039 0.8976520 0.9068855 0.9331967 0.9403521 0.9639804 0.9861908 1.0007603 1.0396642 1.0669555 1.0815595 1.1044167 1.1066061 1.1226628 1.1372227 1.1448761 1.1506684 1.1512295 1.1559614 1.1565185 1.1588847 1.1763048 1.1797630 1.1821800 1.1884349 1.2110216 1.2227944 1.2238724 1.2746269 1.2901848 1.3479096 1.3622587 1.3973655 1.4110519 1.4186476 1.4258513 1.4871320 1.5006274 1.5384937 1.5485120 1.5676905 1.5766520 1.5936915 1.5980938 1.5984188 1.6363818 1.6397602 1.6485320 1.7437254 1.7581933 1.7628584 1.7796076 1.7933401 1.8850818 1.8923950 1.9089154 1.9229199 1.9511697 1.9679536 1.9708899 1.9898670 1.9971245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1361 allocate HS 14.1 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1361 128 allocate hpanel 1.3 MB dimensions 1361 128 allocate spanelus 1.3 MB dimensions 1361 128 allocate slen 1.3 MB dimensions 1361 128 allocate x2 1.3 MB dimensions 1361 128 allocate legendre 17.3 MB dimensions 1361 13 128 allocate al,bl (row) 0.5 MB dimensions 1361 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1361 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1361 4 allocate phsc 0.0 MB dimensions 1361 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6002.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5862.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2732.801 Mflops Seclr4(Backtransform (CPU)) : 0.040 1643.935 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.00000 0.83333 53 MATRIX SIZE 1361 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3830386 -3.3823859 -3.3813915 -3.3807603 -3.3772530 -3.3767400 -3.3755866 -3.3751035 -3.3721678 -3.3715858 -3.3715134 -3.3709765 -2.0354652 -2.0353608 -2.0352530 -2.0352486 -2.0352154 -2.0352004 -2.0351423 -2.0351234 -2.0351080 -2.0350702 -2.0348983 -2.0348892 -2.0344142 -2.0343784 -2.0343072 -2.0341830 -2.0341062 -2.0340750 -2.0339907 -2.0339800 -1.4885699 -1.4790220 -0.4313350 -0.4308541 -0.4274451 -0.3862429 -0.3806128 -0.3806056 -0.3376468 -0.2410300 -0.2236945 -0.2059120 0.1569460 0.1741176 0.1799820 0.2735151 0.2863299 0.2875626 0.2957787 0.3022701 0.3264200 0.3363857 0.3556713 0.3558941 0.3710375 0.3732666 0.3837976 0.3891100 0.4307559 0.4308007 0.4340710 0.4430042 0.4537979 0.4556152 0.4708860 0.4732129 0.4936936 0.4946501 0.5154564 0.5380772 0.5461328 0.5897557 0.6738666 0.6989990 0.6998736 0.7624066 0.7738662 0.8274599 0.8333083 0.8547622 0.8901609 0.9060470 0.9236916 0.9350992 0.9353261 0.9512073 0.9854767 1.0108995 1.0259980 1.0891940 1.0956073 1.0957031 1.1023179 1.1283754 1.1334698 1.1534804 1.1564100 1.1575296 1.1575838 1.1583073 1.1674211 1.1684802 1.1806965 1.1807133 1.1892505 1.2135195 1.2137298 1.2187854 1.2661545 1.2938724 1.3170539 1.3860959 1.3861065 1.4273691 1.4292620 1.4427610 1.5093796 1.5237439 1.5308247 1.5414901 1.5473865 1.5638646 1.5641564 1.5651445 1.6003937 1.6213886 1.6345395 1.6383787 1.7250673 1.7422996 1.7581514 1.7925604 1.8252106 1.9088811 1.9217582 1.9356963 1.9462114 1.9570656 1.9571252 1.9894463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1368 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1368 128 allocate hpanel 1.3 MB dimensions 1368 128 allocate spanelus 1.3 MB dimensions 1368 128 allocate slen 1.3 MB dimensions 1368 128 allocate x2 1.3 MB dimensions 1368 128 allocate legendre 17.4 MB dimensions 1368 13 128 allocate al,bl (row) 0.5 MB dimensions 1368 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1368 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1368 4 allocate phsc 0.0 MB dimensions 1368 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6095.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6244.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 2566.524 Mflops Seclr4(Backtransform (CPU)) : 0.040 1684.282 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.16667 0.09091 0.00000 54 MATRIX SIZE 1368 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3828799 -3.3823108 -3.3809908 -3.3803938 -3.3773392 -3.3768862 -3.3759609 -3.3754860 -3.3721208 -3.3715658 -3.3715374 -3.3710186 -2.0354226 -2.0353678 -2.0352751 -2.0352528 -2.0352422 -2.0352406 -2.0351235 -2.0351057 -2.0350905 -2.0350693 -2.0349615 -2.0349476 -2.0343831 -2.0343679 -2.0342759 -2.0342545 -2.0340890 -2.0340557 -2.0340528 -2.0340063 -1.4877441 -1.4798062 -0.4356124 -0.4232610 -0.4215065 -0.4007119 -0.3885449 -0.3808435 -0.3212770 -0.2366296 -0.2330943 -0.2087971 0.1713416 0.1862745 0.1883582 0.2737337 0.2793429 0.2890165 0.2987994 0.3010160 0.3334313 0.3336034 0.3344932 0.3532433 0.3576875 0.3698658 0.3854961 0.3900888 0.4193749 0.4330750 0.4332690 0.4476121 0.4491971 0.4669301 0.4733622 0.4786860 0.4791790 0.4839991 0.5335855 0.5501947 0.5510932 0.5796452 0.6616899 0.6860281 0.6994101 0.7887608 0.8089530 0.8378979 0.8516698 0.8589322 0.8824172 0.9066661 0.9211115 0.9304012 0.9326931 0.9512584 0.9907474 1.0094956 1.0333202 1.0429360 1.0683929 1.0931856 1.1115119 1.1135807 1.1262386 1.1295808 1.1396417 1.1407061 1.1477284 1.1617357 1.1701244 1.1735962 1.1740900 1.1779791 1.1914564 1.2172211 1.2312172 1.2425182 1.2637496 1.2680683 1.3146143 1.3416648 1.3526925 1.3968271 1.4167621 1.4661439 1.4984205 1.5094776 1.5374903 1.5700262 1.5724066 1.5957895 1.6041112 1.6051611 1.6387647 1.6422088 1.6484421 1.6618678 1.7161461 1.7569557 1.7754860 1.7884903 1.8023513 1.8722904 1.8996769 1.9164148 1.9251080 1.9256446 1.9568216 1.9597940 1.9848712 1.9951076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1367 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1367 128 allocate hpanel 1.3 MB dimensions 1367 128 allocate spanelus 1.3 MB dimensions 1367 128 allocate slen 1.3 MB dimensions 1367 128 allocate x2 1.3 MB dimensions 1367 128 allocate legendre 17.4 MB dimensions 1367 13 128 allocate al,bl (row) 0.5 MB dimensions 1367 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1367 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1367 4 allocate phsc 0.0 MB dimensions 1367 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6082.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5940.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2681.888 Mflops Seclr4(Backtransform (CPU)) : 0.040 1670.141 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.25000 0.09091 0.08333 55 MATRIX SIZE 1367 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828324 -3.3823584 -3.3805282 -3.3799443 -3.3773032 -3.3769211 -3.3764165 -3.3759284 -3.3720816 -3.3715755 -3.3715318 -3.3710541 -2.0354099 -2.0353251 -2.0353153 -2.0352693 -2.0352452 -2.0352137 -2.0351230 -2.0351161 -2.0350994 -2.0350944 -2.0349770 -2.0349375 -2.0343616 -2.0343377 -2.0342912 -2.0342882 -2.0341257 -2.0340801 -2.0340330 -2.0340021 -1.4869998 -1.4805161 -0.4366006 -0.4184863 -0.4181788 -0.4102395 -0.3912237 -0.3840146 -0.3079389 -0.2419661 -0.2319321 -0.2132872 0.1842882 0.1979334 0.1982520 0.2618713 0.2839130 0.2923227 0.2980639 0.3010877 0.3139983 0.3270899 0.3387264 0.3441818 0.3541085 0.3720965 0.3815794 0.3946511 0.4282816 0.4314234 0.4353898 0.4435851 0.4499648 0.4615385 0.4622763 0.4704998 0.4881124 0.4927732 0.5395248 0.5522919 0.5636760 0.5721067 0.6385782 0.6757703 0.7174422 0.7931672 0.8143859 0.8443748 0.8603525 0.8693658 0.8861800 0.9144182 0.9190111 0.9369245 0.9429973 0.9547176 0.9947280 1.0032457 1.0313555 1.0364892 1.0529605 1.0816979 1.0852987 1.0940796 1.1165365 1.1205980 1.1245996 1.1414458 1.1544444 1.1628274 1.1654825 1.1726995 1.1752145 1.1803196 1.1992317 1.2289535 1.2431359 1.2542953 1.2606073 1.2613579 1.3027749 1.3111158 1.3555642 1.3601497 1.4075400 1.4881615 1.4976484 1.5099191 1.5275502 1.5628154 1.5893806 1.5929933 1.6419745 1.6515678 1.6556741 1.6634970 1.6756137 1.7045942 1.7216600 1.7431773 1.7460293 1.7897170 1.8108276 1.8467197 1.8496228 1.8795826 1.8930839 1.9271779 1.9424157 1.9589124 1.9637760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6216.594 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5934.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2719.760 Mflops Seclr4(Backtransform (CPU)) : 0.040 1694.665 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.09091 0.16667 56 MATRIX SIZE 1377 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827739 -3.3824184 -3.3799303 -3.3793618 -3.3772604 -3.3770086 -3.3769645 -3.3765075 -3.3720357 -3.3716213 -3.3714922 -3.3710951 -2.0354068 -2.0353397 -2.0353213 -2.0353087 -2.0352610 -2.0352197 -2.0351284 -2.0351223 -2.0351172 -2.0350920 -2.0350155 -2.0349632 -2.0343516 -2.0343085 -2.0343054 -2.0342595 -2.0341234 -2.0341002 -2.0340379 -2.0340165 -1.4860340 -1.4814468 -0.4362302 -0.4198181 -0.4131075 -0.4129890 -0.3953391 -0.3887526 -0.2931415 -0.2510464 -0.2275639 -0.2185190 0.1966431 0.2076113 0.2108071 0.2531218 0.2882861 0.2908225 0.2934827 0.2980824 0.3009718 0.3209485 0.3323264 0.3449089 0.3529112 0.3735382 0.3813051 0.4009007 0.4278260 0.4343815 0.4359772 0.4448703 0.4498973 0.4527523 0.4550508 0.4612506 0.5013079 0.5100747 0.5426311 0.5545092 0.5652938 0.5808687 0.6211947 0.6603784 0.7372374 0.7722071 0.8129317 0.8394034 0.8461265 0.8779144 0.8928005 0.9120555 0.9323891 0.9446885 0.9482834 0.9730227 0.9859488 0.9998160 1.0286545 1.0316515 1.0553317 1.0608373 1.0841448 1.0934456 1.1182859 1.1216994 1.1242811 1.1346695 1.1578901 1.1595894 1.1622216 1.1692900 1.1834185 1.1895309 1.2213620 1.2384962 1.2452019 1.2506173 1.2576968 1.2724223 1.2822479 1.3087864 1.3140391 1.3727761 1.3788150 1.4576393 1.4670894 1.5019814 1.5300567 1.5546465 1.5826197 1.6069017 1.6383614 1.6679081 1.6738496 1.6979036 1.7201034 1.7402762 1.7472536 1.7567815 1.7657073 1.7892585 1.7903812 1.8087498 1.8385579 1.8564229 1.8674995 1.9044289 1.9101010 1.9807048 1.9946865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6203.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6203.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2801.382 Mflops Seclr4(Backtransform (CPU)) : 0.040 1704.038 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.41667 0.09091 0.25000 57 MATRIX SIZE 1376 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827132 -3.3824797 -3.3792425 -3.3786909 -3.3776924 -3.3772161 -3.3771751 -3.3770063 -3.3719936 -3.3716622 -3.3714572 -3.3711314 -2.0354034 -2.0353583 -2.0353106 -2.0353086 -2.0352803 -2.0352250 -2.0351255 -2.0351227 -2.0351064 -2.0350621 -2.0350589 -2.0349773 -2.0343264 -2.0343172 -2.0343041 -2.0342756 -2.0341255 -2.0340908 -2.0340435 -2.0340226 -1.4849159 -1.4825384 -0.4342080 -0.4266082 -0.4086624 -0.4069596 -0.4007654 -0.3944541 -0.2790239 -0.2590024 -0.2248988 -0.2229914 0.2054954 0.2064464 0.2254384 0.2542758 0.2678352 0.2844377 0.2972919 0.2998181 0.3034358 0.3162688 0.3273716 0.3477913 0.3523585 0.3674898 0.3914392 0.4088589 0.4207396 0.4310754 0.4378495 0.4467787 0.4483587 0.4490097 0.4510981 0.4532082 0.5203131 0.5297571 0.5430739 0.5598002 0.5604209 0.6004811 0.6093844 0.6404972 0.7436273 0.7536559 0.8047061 0.8134456 0.8508703 0.8626710 0.8948119 0.9168814 0.9273416 0.9369849 0.9408011 0.9794283 0.9829639 1.0078487 1.0326796 1.0429305 1.0649158 1.0820677 1.0852108 1.1094327 1.1124444 1.1204729 1.1316268 1.1414736 1.1606430 1.1655567 1.1673576 1.1714061 1.1949038 1.2054908 1.2315356 1.2415281 1.2462297 1.2515743 1.2521734 1.2646893 1.2826078 1.2888971 1.3241990 1.3449131 1.3892235 1.4116966 1.4281934 1.4617549 1.5058194 1.5264457 1.5889885 1.6164098 1.6373201 1.6667017 1.6803721 1.7337931 1.7392579 1.7406308 1.7609810 1.7781249 1.7893064 1.7894739 1.7926840 1.8255511 1.8456413 1.8578066 1.8852880 1.8919152 1.9102566 1.9660676 1.9915940 1.9958002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1381 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1381 128 allocate hpanel 1.3 MB dimensions 1381 128 allocate spanelus 1.3 MB dimensions 1381 128 allocate slen 1.3 MB dimensions 1381 128 allocate x2 1.3 MB dimensions 1381 128 allocate legendre 17.5 MB dimensions 1381 13 128 allocate al,bl (row) 0.5 MB dimensions 1381 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1381 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1381 4 allocate phsc 0.0 MB dimensions 1381 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5852.865 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5985.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2743.531 Mflops Seclr4(Backtransform (CPU)) : 0.040 1716.445 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.50000 0.09091 0.33333 58 MATRIX SIZE 1381 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3826808 -3.3825130 -3.3786639 -3.3782704 -3.3781285 -3.3777348 -3.3771960 -3.3770278 -3.3719765 -3.3716814 -3.3714416 -3.3711464 -2.0353786 -2.0353770 -2.0353126 -2.0353108 -2.0352765 -2.0352646 -2.0351292 -2.0351229 -2.0351101 -2.0351041 -2.0350329 -2.0350112 -2.0343305 -2.0343200 -2.0343105 -2.0342980 -2.0341342 -2.0341035 -2.0340531 -2.0340463 -1.4837244 -1.4837191 -0.4318135 -0.4304471 -0.4071291 -0.4037631 -0.4005335 -0.4004820 -0.2672084 -0.2659911 -0.2257209 -0.2243160 0.1985357 0.2115559 0.2394728 0.2401650 0.2724449 0.2752416 0.2976481 0.3038687 0.3090145 0.3108259 0.3318894 0.3411739 0.3589686 0.3600904 0.4046567 0.4104477 0.4184568 0.4206599 0.4419902 0.4423629 0.4424933 0.4488032 0.4493099 0.4569659 0.5407224 0.5412470 0.5416295 0.5513945 0.5765422 0.6024687 0.6144485 0.6180487 0.7269796 0.7587281 0.7881822 0.8059968 0.8404408 0.8822267 0.8829851 0.8940478 0.9066682 0.9245090 0.9554849 0.9789243 0.9897435 1.0006091 1.0386880 1.0517677 1.0890102 1.0944547 1.1061161 1.1111316 1.1226617 1.1231017 1.1466105 1.1497481 1.1586228 1.1706693 1.1711346 1.1846417 1.1980178 1.2128259 1.2294613 1.2402238 1.2464785 1.2518263 1.2560441 1.2651004 1.2760348 1.3007481 1.3195177 1.3480159 1.3608805 1.3941331 1.4092574 1.4353194 1.4779066 1.4868906 1.5763563 1.6222173 1.6453057 1.6657222 1.6976275 1.7125553 1.7222304 1.7539612 1.7689574 1.7744855 1.7862763 1.7938319 1.8185587 1.8623852 1.8777453 1.8851468 1.9066933 1.9134586 1.9295407 1.9343154 1.9768808 1.9922107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1383 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1383 128 allocate hpanel 1.4 MB dimensions 1383 128 allocate spanelus 1.4 MB dimensions 1383 128 allocate slen 1.4 MB dimensions 1383 128 allocate x2 1.4 MB dimensions 1383 128 allocate legendre 17.6 MB dimensions 1383 13 128 allocate al,bl (row) 0.5 MB dimensions 1383 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1383 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1383 4 allocate phsc 0.0 MB dimensions 1383 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5878.331 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5878.331 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 2713.076 Mflops Seclr4(Backtransform (CPU)) : 0.040 1721.420 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.58333 0.09091 0.41667 59 MATRIX SIZE 1383 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827133 -3.3824805 -3.3792427 -3.3786897 -3.3776936 -3.3772170 -3.3771752 -3.3770070 -3.3719951 -3.3716629 -3.3714575 -3.3711315 -2.0354209 -2.0353441 -2.0353180 -2.0353150 -2.0352771 -2.0352738 -2.0351445 -2.0351289 -2.0351205 -2.0350644 -2.0350596 -2.0350055 -2.0343282 -2.0343154 -2.0343049 -2.0342898 -2.0341364 -2.0341170 -2.0340477 -2.0340476 -1.4849092 -1.4825421 -0.4351824 -0.4253263 -0.4129421 -0.4070559 -0.3985568 -0.3942591 -0.2737167 -0.2579879 -0.2270465 -0.2245292 0.1916171 0.2165682 0.2199665 0.2462147 0.2767662 0.2848108 0.2946765 0.3024218 0.3082999 0.3185709 0.3355579 0.3393504 0.3525428 0.3651318 0.3991583 0.4093649 0.4172113 0.4292924 0.4356362 0.4381452 0.4484704 0.4491081 0.4502770 0.4612981 0.5295989 0.5428149 0.5448239 0.5591262 0.5832167 0.5960672 0.5971124 0.6302075 0.7259181 0.7663213 0.7767155 0.8186148 0.8380832 0.8540540 0.8774869 0.8851112 0.9135698 0.9332500 0.9554517 0.9677784 0.9814319 1.0250232 1.0402907 1.0571385 1.0801816 1.0864027 1.1193766 1.1200205 1.1299932 1.1351185 1.1472462 1.1538317 1.1665975 1.1715294 1.1765155 1.1841716 1.1933691 1.2171424 1.2243486 1.2329290 1.2420573 1.2508654 1.2528412 1.2732730 1.2784964 1.2960450 1.3404926 1.3514801 1.3662836 1.3751431 1.4309756 1.4409830 1.4515579 1.4726215 1.5715967 1.6277241 1.6427309 1.6495631 1.6926664 1.7114720 1.7146404 1.7526399 1.7601777 1.7729446 1.7857471 1.8205629 1.8262894 1.8581299 1.8883548 1.8917569 1.9028674 1.9072589 1.9313432 1.9496564 1.9634859 1.9953534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1382 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1382 128 allocate hpanel 1.3 MB dimensions 1382 128 allocate spanelus 1.3 MB dimensions 1382 128 allocate slen 1.3 MB dimensions 1382 128 allocate x2 1.3 MB dimensions 1382 128 allocate legendre 17.5 MB dimensions 1382 13 128 allocate al,bl (row) 0.5 MB dimensions 1382 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1382 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1382 4 allocate phsc 0.0 MB dimensions 1382 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5865.589 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6138.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2749.495 Mflops Seclr4(Backtransform (CPU)) : 0.040 1706.995 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.66667 0.09091 0.50000 60 MATRIX SIZE 1382 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827741 -3.3824188 -3.3799309 -3.3793608 -3.3772606 -3.3770090 -3.3769645 -3.3765077 -3.3720368 -3.3716224 -3.3714942 -3.3710956 -2.0354619 -2.0353285 -2.0353254 -2.0353160 -2.0352841 -2.0352536 -2.0351578 -2.0351378 -2.0351131 -2.0350872 -2.0350110 -2.0349664 -2.0343519 -2.0343115 -2.0342984 -2.0342727 -2.0341407 -2.0341268 -2.0340504 -2.0340494 -1.4860268 -1.4814490 -0.4367881 -0.4223032 -0.4143097 -0.4130348 -0.3941981 -0.3885456 -0.2841731 -0.2501215 -0.2285094 -0.2233785 0.1866736 0.2037035 0.2163316 0.2455918 0.2880693 0.2923034 0.2941004 0.3010423 0.3097105 0.3212259 0.3393473 0.3445489 0.3471468 0.3693089 0.3897434 0.4001751 0.4254054 0.4291776 0.4365752 0.4390212 0.4500117 0.4549695 0.4552147 0.4650356 0.5106043 0.5307770 0.5446677 0.5592814 0.5698242 0.5850373 0.6123806 0.6456104 0.7166670 0.7873945 0.7923344 0.8250604 0.8336727 0.8360185 0.8749801 0.8923865 0.9325378 0.9372413 0.9514194 0.9581952 0.9791091 1.0086607 1.0480751 1.0673081 1.0749061 1.1000083 1.1081571 1.1138233 1.1285285 1.1297185 1.1414158 1.1568900 1.1578395 1.1628925 1.1737024 1.1744354 1.1871268 1.2200142 1.2231622 1.2321733 1.2359666 1.2553158 1.2562461 1.2664111 1.2839978 1.3069857 1.3417008 1.3731214 1.3845749 1.4047942 1.4229248 1.4618979 1.4845214 1.4888285 1.5721567 1.6226565 1.6368417 1.6373504 1.6581716 1.7214092 1.7276906 1.7465049 1.7578073 1.7709769 1.7727694 1.8186900 1.8237807 1.8350105 1.8537831 1.8611351 1.9031471 1.9069623 1.9242151 1.9245962 1.9756160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1381 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1381 128 allocate hpanel 1.3 MB dimensions 1381 128 allocate spanelus 1.3 MB dimensions 1381 128 allocate slen 1.3 MB dimensions 1381 128 allocate x2 1.3 MB dimensions 1381 128 allocate legendre 17.5 MB dimensions 1381 13 128 allocate al,bl (row) 0.5 MB dimensions 1381 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1381 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1381 4 allocate phsc 0.0 MB dimensions 1381 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5852.865 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6125.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 2701.322 Mflops Seclr4(Backtransform (CPU)) : 0.040 1716.445 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.75000 0.09091 0.58333 61 MATRIX SIZE 1381 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828332 -3.3823600 -3.3805291 -3.3799452 -3.3773036 -3.3769208 -3.3764170 -3.3759301 -3.3720824 -3.3715757 -3.3715344 -3.3710545 -2.0354525 -2.0353322 -2.0353189 -2.0352906 -2.0352764 -2.0352435 -2.0351573 -2.0351237 -2.0351090 -2.0350890 -2.0349798 -2.0349580 -2.0343637 -2.0343257 -2.0343195 -2.0343005 -2.0341371 -2.0341120 -2.0340515 -2.0340296 -1.4869930 -1.4805171 -0.4368470 -0.4248222 -0.4184953 -0.4075267 -0.3907762 -0.3838647 -0.2976045 -0.2426027 -0.2309561 -0.2199226 0.1809990 0.1914341 0.2062584 0.2530532 0.2863886 0.2901228 0.2978568 0.3099581 0.3174764 0.3225785 0.3385887 0.3499749 0.3514783 0.3700871 0.3851034 0.3940452 0.4237533 0.4290786 0.4383052 0.4417775 0.4508355 0.4616439 0.4634290 0.4719425 0.4914793 0.5091787 0.5417625 0.5519058 0.5704051 0.5773347 0.6237858 0.6631483 0.7045809 0.8002863 0.8005531 0.8305245 0.8318713 0.8436379 0.8878929 0.9164437 0.9204037 0.9421256 0.9519595 0.9548771 0.9613020 0.9943135 1.0502787 1.0574146 1.0889601 1.0935373 1.1047300 1.1157447 1.1200991 1.1346317 1.1355864 1.1450690 1.1466479 1.1633915 1.1664393 1.1708831 1.1789224 1.2110226 1.2145596 1.2265103 1.2367420 1.2503551 1.2661112 1.2751974 1.3127955 1.3269721 1.3302910 1.3917298 1.4037694 1.4238429 1.4315103 1.4866077 1.5121499 1.5285960 1.5717504 1.6148059 1.6212279 1.6458330 1.6502233 1.7048781 1.7111114 1.7223283 1.7329564 1.7572940 1.7688393 1.7948990 1.8058756 1.8303465 1.8434479 1.8835512 1.8882500 1.9038465 1.9246730 1.9302918 1.9793815 1.9861640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6149.121 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6299.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2754.806 Mflops Seclr4(Backtransform (CPU)) : 0.040 1717.675 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.83333 0.09091 0.66667 62 MATRIX SIZE 1372 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828804 -3.3823126 -3.3809896 -3.3803947 -3.3773389 -3.3768853 -3.3759612 -3.3754858 -3.3721210 -3.3715676 -3.3715362 -3.3710197 -2.0354447 -2.0353413 -2.0353132 -2.0352614 -2.0352567 -2.0352371 -2.0351361 -2.0351262 -2.0350951 -2.0350874 -2.0349482 -2.0349467 -2.0343819 -2.0343541 -2.0343004 -2.0342888 -2.0341117 -2.0340823 -2.0340511 -2.0340071 -1.4877388 -1.4798065 -0.4356780 -0.4268735 -0.4232597 -0.3988911 -0.3884391 -0.3807917 -0.3122110 -0.2381816 -0.2313656 -0.2149802 0.1728784 0.1830850 0.1934091 0.2634750 0.2840721 0.2875117 0.2976948 0.3098194 0.3266001 0.3330934 0.3359493 0.3535806 0.3614285 0.3695011 0.3837553 0.3911104 0.4191890 0.4308621 0.4384295 0.4432751 0.4508587 0.4669922 0.4745087 0.4769545 0.4800559 0.4913997 0.5354216 0.5498955 0.5556175 0.5848284 0.6353174 0.6780724 0.6964957 0.7938993 0.8032175 0.8209836 0.8444097 0.8641040 0.8904995 0.9142742 0.9167848 0.9221590 0.9516096 0.9625828 0.9653359 0.9893360 1.0450285 1.0638180 1.0746442 1.1046432 1.1143984 1.1190869 1.1207827 1.1310487 1.1315048 1.1436951 1.1502974 1.1601417 1.1618677 1.1720676 1.1780603 1.2011545 1.2124481 1.2142807 1.2335657 1.2403513 1.2758947 1.2822925 1.3326945 1.3480367 1.3581926 1.3760813 1.4181501 1.4371148 1.4445944 1.4822163 1.5438427 1.5599718 1.5770638 1.5959535 1.6237981 1.6333941 1.6465513 1.6533721 1.6737879 1.6759385 1.7243512 1.7535301 1.7676849 1.7910902 1.8129827 1.8342324 1.8619707 1.8819536 1.8947178 1.9313891 1.9424072 1.9666173 1.9683857 1.9806250 1.9988691 1.9989042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5714.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5843.984 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2721.008 Mflops Seclr4(Backtransform (CPU)) : 0.040 1677.479 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.09091 0.75000 63 MATRIX SIZE 1370 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3829103 -3.3822816 -3.3812806 -3.3806769 -3.3773620 -3.3768629 -3.3756750 -3.3752072 -3.3721466 -3.3715903 -3.3715117 -3.3709965 -2.0354715 -2.0353579 -2.0352839 -2.0352678 -2.0352476 -2.0352336 -2.0351310 -2.0351181 -2.0350868 -2.0350828 -2.0349326 -2.0349258 -2.0343981 -2.0343644 -2.0342867 -2.0342667 -2.0341169 -2.0340868 -2.0340459 -2.0340045 -1.4882100 -1.4793618 -0.4336368 -0.4273615 -0.4272669 -0.3905042 -0.3871130 -0.3800971 -0.3250256 -0.2399821 -0.2267322 -0.2101289 0.1644205 0.1786509 0.1829023 0.2708666 0.2842148 0.2862290 0.2969735 0.3077073 0.3294923 0.3317939 0.3479178 0.3543591 0.3698742 0.3710584 0.3832259 0.3900985 0.4142075 0.4322450 0.4345441 0.4474844 0.4525822 0.4704979 0.4707408 0.4811584 0.4853146 0.4855730 0.5266040 0.5433232 0.5499330 0.5893883 0.6506460 0.6909847 0.6925697 0.7845871 0.7915435 0.8230851 0.8491516 0.8604342 0.8724973 0.9000265 0.9207397 0.9267980 0.9585257 0.9623180 0.9634751 0.9911950 1.0556654 1.0560369 1.0908450 1.1030224 1.1138132 1.1224067 1.1246222 1.1390089 1.1426374 1.1546605 1.1571387 1.1599067 1.1614190 1.1740616 1.1798847 1.1872088 1.2013975 1.2126851 1.2249621 1.2313019 1.2759768 1.2874544 1.3479738 1.3567077 1.3697539 1.3840916 1.4125861 1.4418024 1.4769920 1.4888229 1.5414475 1.5676336 1.5750964 1.5795956 1.5820842 1.6086082 1.6163159 1.6348447 1.6446836 1.6553601 1.7335517 1.7668107 1.7802858 1.7922916 1.7995043 1.8727009 1.8760393 1.9090213 1.9115426 1.9317041 1.9749318 1.9810590 1.9835900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6216.594 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5934.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2741.175 Mflops Seclr4(Backtransform (CPU)) : 0.040 1682.814 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.09091 0.83333 64 MATRIX SIZE 1377 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829201 -3.3822719 -3.3813792 -3.3807741 -3.3773705 -3.3768551 -3.3755773 -3.3751137 -3.3721561 -3.3715981 -3.3715030 -3.3709887 -2.0354775 -2.0353804 -2.0352761 -2.0352685 -2.0352631 -2.0352516 -2.0351255 -2.0351251 -2.0351122 -2.0351071 -2.0349328 -2.0349020 -2.0344233 -2.0343865 -2.0343126 -2.0342559 -2.0341105 -2.0340901 -2.0340624 -2.0339987 -1.4883720 -1.4792105 -0.4316007 -0.4299260 -0.4264102 -0.3866775 -0.3853458 -0.3817272 -0.3321299 -0.2412108 -0.2244057 -0.2069279 0.1598244 0.1775091 0.1782247 0.2737982 0.2845941 0.2871649 0.2968597 0.3048167 0.3280837 0.3354979 0.3497811 0.3560773 0.3703408 0.3747990 0.3841024 0.3895020 0.4102069 0.4316245 0.4340168 0.4477269 0.4553018 0.4702067 0.4717460 0.4797915 0.4870588 0.4904757 0.5212400 0.5382120 0.5499109 0.5895943 0.6657790 0.6905773 0.7018231 0.7750261 0.7790955 0.8258699 0.8344478 0.8650990 0.8768473 0.8843114 0.9310280 0.9376917 0.9444555 0.9557633 0.9626643 1.0011259 1.0396336 1.0734459 1.0875470 1.1163351 1.1172082 1.1230689 1.1343902 1.1456578 1.1507285 1.1515887 1.1534765 1.1560376 1.1724362 1.1737038 1.1791053 1.1852685 1.1948147 1.2196531 1.2199406 1.2240222 1.2687290 1.2923514 1.3163340 1.3512555 1.3874328 1.4065344 1.4349833 1.4435009 1.4868080 1.4936928 1.5311079 1.5486799 1.5489073 1.5654234 1.5713931 1.5919295 1.6018838 1.6281971 1.6462027 1.6522409 1.7426923 1.7498283 1.7966175 1.7993415 1.8108206 1.8744082 1.8932265 1.9274280 1.9283504 1.9524350 1.9732318 1.9914018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1368 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1368 128 allocate hpanel 1.3 MB dimensions 1368 128 allocate spanelus 1.3 MB dimensions 1368 128 allocate slen 1.3 MB dimensions 1368 128 allocate x2 1.3 MB dimensions 1368 128 allocate legendre 17.4 MB dimensions 1368 13 128 allocate al,bl (row) 0.5 MB dimensions 1368 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1368 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1368 4 allocate phsc 0.0 MB dimensions 1368 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 6564.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6095.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2775.185 Mflops Seclr4(Backtransform (CPU)) : 0.040 1672.585 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.16667 0.18182 0.00000 65 MATRIX SIZE 1368 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3825366 -3.3819768 -3.3809524 -3.3804321 -3.3776782 -3.3772164 -3.3759317 -3.3755151 -3.3720860 -3.3716013 -3.3715047 -3.3710523 -2.0354195 -2.0353445 -2.0353081 -2.0352783 -2.0352604 -2.0352173 -2.0351326 -2.0351162 -2.0351107 -2.0351071 -2.0349467 -2.0349457 -2.0343722 -2.0343350 -2.0342894 -2.0342873 -2.0340828 -2.0340812 -2.0340611 -2.0340128 -1.4872392 -1.4802786 -0.4401572 -0.4187659 -0.4166642 -0.4115786 -0.3894322 -0.3787129 -0.3121269 -0.2379582 -0.2342330 -0.2124485 0.1787958 0.1823087 0.1953134 0.2675250 0.2820394 0.2873270 0.3024043 0.3062765 0.3260138 0.3301853 0.3383595 0.3478426 0.3546735 0.3702358 0.3826184 0.3946834 0.4135980 0.4313403 0.4351073 0.4426336 0.4506036 0.4625171 0.4672287 0.4689870 0.4960829 0.5046619 0.5449245 0.5550243 0.5633635 0.5658401 0.6716410 0.6786602 0.6886894 0.7837529 0.8208603 0.8410830 0.8506408 0.8577422 0.8632826 0.8860654 0.9045621 0.9387394 0.9420734 0.9495827 1.0057058 1.0169595 1.0171171 1.0577061 1.0762765 1.0800598 1.1005525 1.1090965 1.1115058 1.1295363 1.1324931 1.1330271 1.1487589 1.1602586 1.1676452 1.1786311 1.1909321 1.1913059 1.1968198 1.2367722 1.2435303 1.2507285 1.2575803 1.2640691 1.3167856 1.3169124 1.3239518 1.3489889 1.4084955 1.4668587 1.4939618 1.5238811 1.5557454 1.5767193 1.5789862 1.5838597 1.5993185 1.6308560 1.6444259 1.6592383 1.6633661 1.6989984 1.7121229 1.7235084 1.7442854 1.8121402 1.8166948 1.8659539 1.8825681 1.9148556 1.9253015 1.9532644 1.9639579 1.9758867 1.9802736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6257.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6257.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2781.029 Mflops Seclr4(Backtransform (CPU)) : 0.040 1702.057 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.25000 0.18182 0.08333 66 MATRIX SIZE 1380 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3824904 -3.3820235 -3.3804929 -3.3799817 -3.3776427 -3.3772538 -3.3763871 -3.3759588 -3.3720479 -3.3715666 -3.3715436 -3.3710874 -2.0354227 -2.0353825 -2.0353363 -2.0353154 -2.0352532 -2.0352312 -2.0351432 -2.0351268 -2.0351261 -2.0351083 -2.0349753 -2.0349657 -2.0343480 -2.0343281 -2.0343056 -2.0343042 -2.0341007 -2.0340989 -2.0340715 -2.0340173 -1.4865809 -1.4808953 -0.4432533 -0.4216928 -0.4152505 -0.4100520 -0.3915405 -0.3787671 -0.3007470 -0.2428665 -0.2331851 -0.2173556 0.1901667 0.1907319 0.2058184 0.2578142 0.2858058 0.2889669 0.3026820 0.3047610 0.3108954 0.3241540 0.3422614 0.3441109 0.3457040 0.3732735 0.3810902 0.3989808 0.4239619 0.4285787 0.4373693 0.4440205 0.4461185 0.4568569 0.4580298 0.4622331 0.4970471 0.5120941 0.5536842 0.5545771 0.5664989 0.5694978 0.6549386 0.6681218 0.7095631 0.7734423 0.8216717 0.8409669 0.8473113 0.8781628 0.8796147 0.8981780 0.9105682 0.9343960 0.9490376 0.9741521 0.9996156 1.0194379 1.0245908 1.0356595 1.0645381 1.0753270 1.0773439 1.0868504 1.0939491 1.1065505 1.1272900 1.1384288 1.1438502 1.1568285 1.1700114 1.1717970 1.1776965 1.2037183 1.2140401 1.2435592 1.2516766 1.2522698 1.2570766 1.2592176 1.2873609 1.3056042 1.3198330 1.3368930 1.4118315 1.4994160 1.5145202 1.5187046 1.5634286 1.5736225 1.5945653 1.6046267 1.6204810 1.6438767 1.6488658 1.6537812 1.6724828 1.6831093 1.7115190 1.7318921 1.7426015 1.7987431 1.8277541 1.8483038 1.8568954 1.8703140 1.9137279 1.9224806 1.9525802 1.9651721 1.9980054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1375 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1375 128 allocate hpanel 1.3 MB dimensions 1375 128 allocate spanelus 1.3 MB dimensions 1375 128 allocate slen 1.3 MB dimensions 1375 128 allocate x2 1.3 MB dimensions 1375 128 allocate legendre 17.5 MB dimensions 1375 13 128 allocate al,bl (row) 0.5 MB dimensions 1375 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1375 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1375 4 allocate phsc 0.0 MB dimensions 1375 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5776.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5908.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 2686.935 Mflops Seclr4(Backtransform (CPU)) : 0.040 1689.746 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.18182 0.16667 67 MATRIX SIZE 1375 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3824317 -3.3820810 -3.3798952 -3.3793962 -3.3775987 -3.3772973 -3.3769781 -3.3765380 -3.3720019 -3.3715886 -3.3715255 -3.3711274 -2.0354040 -2.0353557 -2.0353369 -2.0353176 -2.0352584 -2.0352340 -2.0351434 -2.0351196 -2.0351183 -2.0350980 -2.0350107 -2.0349566 -2.0343481 -2.0343042 -2.0343003 -2.0342696 -2.0341045 -2.0340965 -2.0340643 -2.0340084 -1.4857282 -1.4817057 -0.4445635 -0.4303589 -0.4113094 -0.4033859 -0.3949336 -0.3812798 -0.2873084 -0.2517228 -0.2285911 -0.2228967 0.2004793 0.2012661 0.2125564 0.2510596 0.2868145 0.2917216 0.2963630 0.2988932 0.3040573 0.3193690 0.3314781 0.3446457 0.3507686 0.3760601 0.3815573 0.4051335 0.4242014 0.4315940 0.4379343 0.4432642 0.4462316 0.4492015 0.4501496 0.4558671 0.5048842 0.5266587 0.5465700 0.5597809 0.5718317 0.5859281 0.6359400 0.6549914 0.7318351 0.7470655 0.8268287 0.8374305 0.8405587 0.8779021 0.8826997 0.9072169 0.9224633 0.9413668 0.9505247 0.9809592 0.9949105 1.0076205 1.0267852 1.0414572 1.0474317 1.0533223 1.0628640 1.0860933 1.1126612 1.1155108 1.1261511 1.1339714 1.1527865 1.1536543 1.1644869 1.1739082 1.1808550 1.2202059 1.2266070 1.2417331 1.2506351 1.2518780 1.2565612 1.2666782 1.2701949 1.2928094 1.3073609 1.3609275 1.3941995 1.4808895 1.4845453 1.5199421 1.5282135 1.5522608 1.5750460 1.5986393 1.6152574 1.6665573 1.6665894 1.6946316 1.6975026 1.7201179 1.7290074 1.7421002 1.7786705 1.7901138 1.8274965 1.8369388 1.8459519 1.8505099 1.8845388 1.9030153 1.9186330 1.9850524 1.9984406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5814.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6085.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2768.955 Mflops Seclr4(Backtransform (CPU)) : 0.040 1697.128 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.41667 0.18182 0.25000 68 MATRIX SIZE 1378 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3823720 -3.3821405 -3.3792090 -3.3787238 -3.3776665 -3.3775481 -3.3773410 -3.3772071 -3.3719610 -3.3716300 -3.3714897 -3.3711634 -2.0354089 -2.0353668 -2.0353458 -2.0353210 -2.0352766 -2.0352290 -2.0351310 -2.0351293 -2.0351151 -2.0350667 -2.0350498 -2.0349945 -2.0343226 -2.0343187 -2.0342965 -2.0342765 -2.0341070 -2.0340858 -2.0340518 -2.0340188 -1.4847435 -1.4826586 -0.4437991 -0.4372159 -0.4068749 -0.3996905 -0.3968007 -0.3854996 -0.2743685 -0.2592967 -0.2274010 -0.2256836 0.2070436 0.2080635 0.2133039 0.2498646 0.2745130 0.2933540 0.2955260 0.3009188 0.3026084 0.3186814 0.3240652 0.3415811 0.3577508 0.3715573 0.3907713 0.4129449 0.4166998 0.4329360 0.4344998 0.4434351 0.4444613 0.4457912 0.4484672 0.4502803 0.5204438 0.5433694 0.5443943 0.5601107 0.5803519 0.6039162 0.6186594 0.6404429 0.7209826 0.7430719 0.8235545 0.8284072 0.8482341 0.8573627 0.8801590 0.9136228 0.9213844 0.9261167 0.9521423 0.9684276 0.9701791 1.0164191 1.0245832 1.0494806 1.0537810 1.0659107 1.0868900 1.0945829 1.1072593 1.1320635 1.1408979 1.1493892 1.1579093 1.1595371 1.1641272 1.1738674 1.1945572 1.2184103 1.2362220 1.2415932 1.2461238 1.2477972 1.2549800 1.2649990 1.2786677 1.2854699 1.3229439 1.3736996 1.3883107 1.4352334 1.4375862 1.4672004 1.4830429 1.5114957 1.5595823 1.6089391 1.6128993 1.6717005 1.6749354 1.7146556 1.7310770 1.7348883 1.7648460 1.7913741 1.7937974 1.8044800 1.8127826 1.8456008 1.8559287 1.8628769 1.8898016 1.8999366 1.9042193 1.9779973 1.9854436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6162.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6019.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2717.357 Mflops Seclr4(Backtransform (CPU)) : 0.030 2262.155 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.50000 0.18182 0.33333 69 MATRIX SIZE 1373 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3823401 -3.3821723 -3.3786311 -3.3782380 -3.3781611 -3.3777674 -3.3775302 -3.3773624 -3.3719431 -3.3716480 -3.3714741 -3.3711789 -2.0353768 -2.0353562 -2.0353314 -2.0353222 -2.0352663 -2.0352281 -2.0351201 -2.0351187 -2.0350935 -2.0350677 -2.0350287 -2.0350228 -2.0343271 -2.0343183 -2.0342999 -2.0342698 -2.0341165 -2.0340853 -2.0340422 -2.0340341 -1.4836971 -1.4836924 -0.4419708 -0.4408682 -0.4052555 -0.4022510 -0.3908510 -0.3907046 -0.2655000 -0.2639262 -0.2297069 -0.2250695 0.1995799 0.2114443 0.2254310 0.2358730 0.2798918 0.2878252 0.2967187 0.3004330 0.3113011 0.3126043 0.3277072 0.3363809 0.3644315 0.3649695 0.4023465 0.4064169 0.4220147 0.4238615 0.4379041 0.4380728 0.4413625 0.4464170 0.4467728 0.4538677 0.5389625 0.5419017 0.5553772 0.5559331 0.5935462 0.6040129 0.6202038 0.6218998 0.7088250 0.7431025 0.8118682 0.8268814 0.8385064 0.8648793 0.8769068 0.8811780 0.9090208 0.9237399 0.9548867 0.9655988 0.9693999 1.0147380 1.0295326 1.0358175 1.0695806 1.0980024 1.1022387 1.1144396 1.1285902 1.1345395 1.1483956 1.1489857 1.1606544 1.1674540 1.1731494 1.1821758 1.2045185 1.2087742 1.2205558 1.2454735 1.2466412 1.2544717 1.2585584 1.2712518 1.2792884 1.3005230 1.3523288 1.3548450 1.3934143 1.3966010 1.4161524 1.4266161 1.4512639 1.4592751 1.5445132 1.5983226 1.6364766 1.6674263 1.6828317 1.6882210 1.7300185 1.7565764 1.7871471 1.7997871 1.8162041 1.8272563 1.8477668 1.8515123 1.8661598 1.8724987 1.8972583 1.9047344 1.9234775 1.9544109 1.9718659 1.9852501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6162.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6019.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 2675.227 Mflops Seclr4(Backtransform (CPU)) : 0.040 1696.616 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.58333 0.18182 0.41667 70 MATRIX SIZE 1373 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3823721 -3.3821400 -3.3792089 -3.3787229 -3.3776664 -3.3775475 -3.3773410 -3.3772066 -3.3719614 -3.3716302 -3.3714900 -3.3711638 -2.0354200 -2.0353485 -2.0353243 -2.0353203 -2.0352473 -2.0352423 -2.0351288 -2.0351121 -2.0351057 -2.0350440 -2.0350398 -2.0350043 -2.0343196 -2.0343176 -2.0342898 -2.0342866 -2.0341085 -2.0340799 -2.0340566 -2.0340416 -1.4847375 -1.4826617 -0.4445295 -0.4359076 -0.4109360 -0.3980570 -0.3967184 -0.3853333 -0.2718734 -0.2561822 -0.2303231 -0.2256339 0.1936366 0.2163788 0.2181296 0.2340709 0.2863323 0.2898611 0.2930950 0.3048457 0.3053132 0.3194226 0.3321688 0.3346266 0.3576024 0.3698281 0.3955751 0.4132014 0.4139340 0.4316364 0.4347436 0.4367854 0.4436639 0.4462304 0.4483622 0.4581048 0.5312361 0.5475256 0.5529408 0.5595700 0.5926408 0.6001390 0.6092902 0.6331103 0.7143349 0.7483385 0.8065279 0.8226060 0.8379099 0.8423188 0.8535724 0.8860622 0.9204197 0.9213613 0.9509074 0.9660407 0.9865617 1.0081791 1.0390727 1.0630850 1.0772304 1.0876388 1.0905453 1.1230380 1.1342285 1.1450163 1.1545133 1.1577624 1.1605213 1.1661565 1.1736841 1.1780435 1.2008313 1.2152709 1.2228416 1.2350212 1.2418961 1.2517673 1.2539143 1.2763436 1.2785465 1.3030114 1.3623464 1.3635765 1.3702245 1.4080120 1.4144071 1.4409318 1.4449098 1.4454050 1.5454472 1.5971831 1.6475862 1.6493579 1.6630406 1.6994836 1.7110287 1.7609686 1.7809663 1.7909918 1.8071896 1.8289395 1.8334723 1.8544821 1.8783643 1.8797385 1.9054931 1.9196931 1.9456546 1.9530603 1.9742139 1.9812038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6257.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6257.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 2695.458 Mflops Seclr4(Backtransform (CPU)) : 0.040 1702.057 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.66667 0.18182 0.50000 71 MATRIX SIZE 1380 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3824327 -3.3820808 -3.3798961 -3.3793965 -3.3775980 -3.3772979 -3.3769770 -3.3765384 -3.3720030 -3.3715896 -3.3715266 -3.3711278 -2.0354393 -2.0353441 -2.0353324 -2.0353271 -2.0352738 -2.0352355 -2.0351413 -2.0351316 -2.0351123 -2.0350765 -2.0350175 -2.0349753 -2.0343471 -2.0343089 -2.0342942 -2.0342761 -2.0341097 -2.0341000 -2.0340641 -2.0340349 -1.4857216 -1.4817073 -0.4449376 -0.4294495 -0.4155885 -0.4034569 -0.3940585 -0.3811567 -0.2805781 -0.2493723 -0.2313145 -0.2250299 0.1905071 0.2026075 0.2185429 0.2390045 0.2889625 0.2939604 0.2970295 0.3001425 0.3062749 0.3226622 0.3365121 0.3407357 0.3502968 0.3726285 0.3868154 0.4051475 0.4208300 0.4305173 0.4362172 0.4404436 0.4467716 0.4503699 0.4528312 0.4605965 0.5137652 0.5339585 0.5580490 0.5597284 0.5767388 0.5876295 0.6241924 0.6482928 0.7157362 0.7673090 0.8067838 0.8163929 0.8205343 0.8388367 0.8567404 0.8958223 0.9202409 0.9288194 0.9492498 0.9757931 1.0074287 1.0189831 1.0309896 1.0694843 1.0785339 1.0816193 1.1021212 1.1039734 1.1116726 1.1379847 1.1432860 1.1530410 1.1565205 1.1644242 1.1727680 1.1810500 1.2037651 1.2118532 1.2234483 1.2306848 1.2394409 1.2527819 1.2531667 1.2686186 1.2790665 1.2937632 1.3416548 1.3741386 1.3822507 1.4071727 1.4517996 1.4774907 1.4820359 1.4889104 1.5546517 1.6083309 1.6163974 1.6410969 1.6654681 1.6945187 1.7025968 1.7311450 1.7461791 1.7743536 1.7879761 1.8149546 1.8408383 1.8447573 1.8612611 1.8676606 1.9185102 1.9209785 1.9442741 1.9606743 1.9827938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5814.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6085.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2747.152 Mflops Seclr4(Backtransform (CPU)) : 0.040 1697.128 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.75000 0.18182 0.58333 72 MATRIX SIZE 1378 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3824901 -3.3820225 -3.3804931 -3.3799805 -3.3776424 -3.3772532 -3.3763873 -3.3759596 -3.3720487 -3.3715677 -3.3715443 -3.3710864 -2.0354529 -2.0353330 -2.0353260 -2.0352965 -2.0352709 -2.0352323 -2.0351607 -2.0351362 -2.0351152 -2.0350775 -2.0349739 -2.0349555 -2.0343265 -2.0343186 -2.0343162 -2.0343027 -2.0341071 -2.0341013 -2.0340646 -2.0340349 -1.4865746 -1.4808959 -0.4433728 -0.4241806 -0.4162812 -0.4100751 -0.3912785 -0.3787254 -0.2920670 -0.2420774 -0.2339351 -0.2219833 0.1865547 0.1908144 0.2117121 0.2479220 0.2869337 0.2914421 0.3005161 0.3061673 0.3115274 0.3244447 0.3431538 0.3454810 0.3460789 0.3719015 0.3826689 0.3986372 0.4245856 0.4252995 0.4401657 0.4440249 0.4471568 0.4570340 0.4599141 0.4639481 0.4973625 0.5180822 0.5565148 0.5616137 0.5664269 0.5756992 0.6358392 0.6639570 0.7061658 0.7897947 0.7919810 0.8175695 0.8296332 0.8385604 0.8710775 0.9054404 0.9209779 0.9387493 0.9573188 0.9752707 0.9880224 1.0125732 1.0470153 1.0559094 1.0779977 1.0864971 1.0973075 1.1015262 1.1160889 1.1200228 1.1322773 1.1416025 1.1470954 1.1702962 1.1726557 1.1758824 1.1826217 1.2208994 1.2210245 1.2390827 1.2466264 1.2477597 1.2614083 1.2751114 1.2763085 1.3021844 1.3276022 1.3577597 1.3986896 1.4368867 1.4712228 1.4963594 1.5314409 1.5411536 1.5664489 1.5968462 1.6313508 1.6447865 1.6600944 1.6650356 1.6811480 1.7008437 1.7245675 1.7422650 1.7860278 1.7958509 1.8243441 1.8495625 1.8592433 1.8709695 1.9026144 1.9212678 1.9532475 1.9538622 1.9889383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6149.121 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6299.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2799.600 Mflops Seclr4(Backtransform (CPU)) : 0.040 1694.146 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.83333 0.18182 0.66667 73 MATRIX SIZE 1372 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825365 -3.3819759 -3.3809526 -3.3804313 -3.3776783 -3.3772167 -3.3759318 -3.3755152 -3.3720872 -3.3716014 -3.3715045 -3.3710516 -2.0354488 -2.0353314 -2.0353286 -2.0352783 -2.0352627 -2.0352298 -2.0351553 -2.0351258 -2.0351110 -2.0350769 -2.0349592 -2.0349457 -2.0343716 -2.0343373 -2.0343090 -2.0342880 -2.0341009 -2.0340995 -2.0340690 -2.0340088 -1.4872342 -1.4802785 -0.4401437 -0.4241532 -0.4166687 -0.4092208 -0.3894489 -0.3787046 -0.3043669 -0.2376715 -0.2345639 -0.2172934 0.1793479 0.1827865 0.2010053 0.2584479 0.2861851 0.2869344 0.2999503 0.3096552 0.3256403 0.3262848 0.3378913 0.3486824 0.3561577 0.3700472 0.3818126 0.3947241 0.4172796 0.4285575 0.4410190 0.4420081 0.4499281 0.4626113 0.4681839 0.4699886 0.4890832 0.5071033 0.5469811 0.5576598 0.5653946 0.5707250 0.6443292 0.6744520 0.6957644 0.7937984 0.7977906 0.8242310 0.8311443 0.8424316 0.8847179 0.9115081 0.9155898 0.9405980 0.9511047 0.9558219 0.9821598 0.9935730 1.0444962 1.0763843 1.0764022 1.0841768 1.1010421 1.1125039 1.1158304 1.1263441 1.1363406 1.1424570 1.1454174 1.1595412 1.1673116 1.1741207 1.1827765 1.2116917 1.2211125 1.2378759 1.2424721 1.2441413 1.2651966 1.2787818 1.3095774 1.3234311 1.3331732 1.3413384 1.4175601 1.4422740 1.4535676 1.4902584 1.5502011 1.5614474 1.5820262 1.5949731 1.6263076 1.6356643 1.6589766 1.6700335 1.6723153 1.6903124 1.6915416 1.7539157 1.7630102 1.7950345 1.8432338 1.8440387 1.8541247 1.8688276 1.9062686 1.9261315 1.9658196 1.9809188 1.9856117 1.9935099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1375 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1375 128 allocate hpanel 1.3 MB dimensions 1375 128 allocate spanelus 1.3 MB dimensions 1375 128 allocate slen 1.3 MB dimensions 1375 128 allocate x2 1.3 MB dimensions 1375 128 allocate legendre 17.5 MB dimensions 1375 13 128 allocate al,bl (row) 0.5 MB dimensions 1375 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1375 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1375 4 allocate phsc 0.0 MB dimensions 1375 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6189.546 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5908.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2729.249 Mflops Seclr4(Backtransform (CPU)) : 0.040 1701.562 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.18182 0.75000 74 MATRIX SIZE 1375 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825665 -3.3819458 -3.3812434 -3.3807139 -3.3777015 -3.3771938 -3.3756457 -3.3752361 -3.3721124 -3.3716251 -3.3714803 -3.3710286 -2.0354624 -2.0353759 -2.0353007 -2.0352763 -2.0352395 -2.0352325 -2.0351545 -2.0351299 -2.0351138 -2.0350917 -2.0349471 -2.0349453 -2.0343948 -2.0343432 -2.0342967 -2.0342801 -2.0341020 -2.0340998 -2.0340642 -2.0340164 -1.4876516 -1.4798929 -0.4357315 -0.4243517 -0.4229717 -0.4004293 -0.3884307 -0.3815973 -0.3144923 -0.2409451 -0.2285627 -0.2126753 0.1724815 0.1768025 0.1917330 0.2662732 0.2834639 0.2877653 0.2992432 0.3115302 0.3294762 0.3321579 0.3341530 0.3537304 0.3658198 0.3693095 0.3812706 0.3928623 0.4085492 0.4316148 0.4366712 0.4408031 0.4535466 0.4663227 0.4728358 0.4780270 0.4910447 0.5038449 0.5351641 0.5455058 0.5618481 0.5826257 0.6448070 0.6765719 0.7016621 0.7867925 0.8057529 0.8230573 0.8329195 0.8487870 0.8857358 0.8965476 0.9173064 0.9241227 0.9414938 0.9461369 0.9789943 0.9946874 1.0427483 1.0700193 1.0729922 1.1102543 1.1154296 1.1227418 1.1319255 1.1342500 1.1405369 1.1445800 1.1593812 1.1606254 1.1620231 1.1729046 1.1802583 1.1962781 1.2187521 1.2327325 1.2345893 1.2423437 1.2746448 1.2797597 1.3197135 1.3426497 1.3441410 1.3715742 1.3864683 1.4393843 1.4546814 1.4736358 1.5376221 1.5495651 1.5666173 1.5683574 1.5980165 1.6338623 1.6600755 1.6661077 1.6682622 1.6991179 1.7356620 1.7581827 1.7787089 1.8086885 1.8322801 1.8507463 1.8542035 1.9074354 1.9139493 1.9356244 1.9468861 1.9779617 1.9806816 1.9974726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6176.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6032.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2766.871 Mflops Seclr4(Backtransform (CPU)) : 0.040 1687.289 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.18182 0.83333 75 MATRIX SIZE 1374 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3825772 -3.3819354 -3.3813419 -3.3808110 -3.3777088 -3.3771857 -3.3755486 -3.3751417 -3.3721208 -3.3716327 -3.3714712 -3.3710205 -2.0354563 -2.0353678 -2.0352955 -2.0352678 -2.0352360 -2.0352358 -2.0351394 -2.0351282 -2.0350885 -2.0350768 -2.0349792 -2.0349442 -2.0344082 -2.0343485 -2.0342912 -2.0342670 -2.0340893 -2.0340888 -2.0340585 -2.0340247 -1.4877953 -1.4797619 -0.4321276 -0.4271974 -0.4234196 -0.3952425 -0.3880772 -0.3849716 -0.3198221 -0.2424251 -0.2259809 -0.2097733 0.1683812 0.1749690 0.1869198 0.2704016 0.2813785 0.2896553 0.2995306 0.3103096 0.3323876 0.3327181 0.3328245 0.3568950 0.3689555 0.3731883 0.3793766 0.3922136 0.4026377 0.4337270 0.4337668 0.4404479 0.4544207 0.4676142 0.4742733 0.4818362 0.4955200 0.5062721 0.5290745 0.5386109 0.5608985 0.5882696 0.6424962 0.6816920 0.7110442 0.7778702 0.7997797 0.8298422 0.8377143 0.8448372 0.8840630 0.8942270 0.8963712 0.9207680 0.9465280 0.9555701 0.9574392 0.9979947 1.0576910 1.0611611 1.0749403 1.1007459 1.1254399 1.1374916 1.1425041 1.1426853 1.1481190 1.1484354 1.1510638 1.1572074 1.1705990 1.1741289 1.1838449 1.1874611 1.2231587 1.2289273 1.2363956 1.2374046 1.2704286 1.2914640 1.3116562 1.3152139 1.3653268 1.3920695 1.4004555 1.4279611 1.4542843 1.4660039 1.5222130 1.5252402 1.5443026 1.5728156 1.5828095 1.6269270 1.6493838 1.6583995 1.6704112 1.7301994 1.7576718 1.7722409 1.7754013 1.8134416 1.8250300 1.8603814 1.8692358 1.9159943 1.9309860 1.9338133 1.9460920 1.9692621 1.9994831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1371 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1371 128 allocate hpanel 1.3 MB dimensions 1371 128 allocate spanelus 1.3 MB dimensions 1371 128 allocate slen 1.3 MB dimensions 1371 128 allocate x2 1.3 MB dimensions 1371 128 allocate legendre 17.4 MB dimensions 1371 13 128 allocate al,bl (row) 0.5 MB dimensions 1371 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1371 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1371 4 allocate phsc 0.0 MB dimensions 1371 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6135.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5856.790 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2726.971 Mflops Seclr4(Backtransform (CPU)) : 0.040 1668.181 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.16667 0.27273 0.00000 76 MATRIX SIZE 1371 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3819953 -3.3814467 -3.3808945 -3.3804895 -3.3782139 -3.3777403 -3.3758860 -3.3755613 -3.3720324 -3.3716545 -3.3714548 -3.3711030 -2.0354080 -2.0353396 -2.0353276 -2.0352967 -2.0352624 -2.0352039 -2.0351645 -2.0351480 -2.0351205 -2.0351074 -2.0349698 -2.0349627 -2.0343543 -2.0343170 -2.0343141 -2.0342998 -2.0341178 -2.0340730 -2.0340614 -2.0339972 -1.4864473 -1.4810280 -0.4431907 -0.4222763 -0.4145336 -0.4097710 -0.3912391 -0.3800474 -0.2992170 -0.2413924 -0.2351859 -0.2177209 0.1785953 0.1911402 0.2067122 0.2572397 0.2863520 0.2898056 0.3018622 0.3060419 0.3131959 0.3250647 0.3449010 0.3458706 0.3471289 0.3706243 0.3848695 0.4014184 0.4161081 0.4284857 0.4368814 0.4371265 0.4502985 0.4559912 0.4565733 0.4615561 0.5108257 0.5300665 0.5534033 0.5535368 0.5684255 0.5795159 0.6477204 0.6687858 0.7156242 0.7688703 0.8264138 0.8396191 0.8439382 0.8495209 0.8708953 0.8764419 0.8858426 0.9268628 0.9545157 0.9765122 0.9927215 1.0040854 1.0121753 1.0406564 1.0727805 1.0737832 1.0871880 1.0899610 1.1189898 1.1299414 1.1309935 1.1448286 1.1590449 1.1639868 1.1713354 1.1816398 1.1970134 1.2069368 1.2144834 1.2457090 1.2508334 1.2512744 1.2607145 1.2730607 1.3005420 1.3051393 1.3168339 1.3406520 1.3891394 1.4440626 1.4537388 1.5008113 1.5181388 1.5534083 1.5565067 1.6133198 1.6645693 1.6676753 1.6749245 1.6884600 1.6975430 1.7064877 1.7141385 1.7368748 1.7374077 1.8274065 1.8378937 1.8392709 1.8646192 1.8750327 1.9250245 1.9541730 1.9640898 1.9674186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5802.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5934.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2719.760 Mflops Seclr4(Backtransform (CPU)) : 0.040 1682.814 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.25000 0.27273 0.08333 77 MATRIX SIZE 1377 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3819500 -3.3814927 -3.3804358 -3.3800384 -3.3781773 -3.3777774 -3.3763399 -3.3760064 -3.3719945 -3.3716194 -3.3714929 -3.3711382 -2.0354139 -2.0353671 -2.0353355 -2.0353191 -2.0352513 -2.0352170 -2.0351721 -2.0351379 -2.0351277 -2.0351060 -2.0349763 -2.0349504 -2.0343574 -2.0343149 -2.0343070 -2.0342905 -2.0341218 -2.0340770 -2.0340741 -2.0340014 -1.4859255 -1.4814988 -0.4482354 -0.4322203 -0.4115112 -0.4017780 -0.3924810 -0.3768340 -0.2897807 -0.2436781 -0.2361758 -0.2232167 0.1846456 0.2007258 0.2142031 0.2523836 0.2873285 0.2886889 0.3015948 0.3038357 0.3081999 0.3205615 0.3380843 0.3395353 0.3513352 0.3749056 0.3836953 0.4052528 0.4243977 0.4255939 0.4374561 0.4389176 0.4451393 0.4500118 0.4518986 0.4528448 0.5089887 0.5370149 0.5400374 0.5687049 0.5804441 0.5839714 0.6474724 0.6594550 0.7235466 0.7502237 0.8236625 0.8392395 0.8397952 0.8568076 0.8821419 0.9030073 0.9126733 0.9326997 0.9444146 0.9868394 0.9996481 1.0149256 1.0174273 1.0472045 1.0547957 1.0566154 1.0654881 1.0735953 1.0968745 1.1015112 1.1048760 1.1424445 1.1559629 1.1564437 1.1728777 1.1774489 1.1869866 1.2239170 1.2302988 1.2422472 1.2481469 1.2534789 1.2624081 1.2649256 1.2921418 1.2940269 1.2989658 1.3605615 1.3843864 1.4588358 1.5140870 1.5228549 1.5473364 1.5710253 1.5830792 1.6240600 1.6348846 1.6472141 1.6544649 1.6615071 1.6713470 1.6821187 1.7036304 1.7517247 1.7666885 1.8059537 1.8294873 1.8371902 1.8711091 1.8817657 1.8993820 1.9508234 1.9601416 1.9787382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6243.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5827.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2731.628 Mflops Seclr4(Backtransform (CPU)) : 0.040 1699.592 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.27273 0.16667 78 MATRIX SIZE 1379 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3818936 -3.3815487 -3.3798407 -3.3794510 -3.3781316 -3.3778237 -3.3769289 -3.3765868 -3.3719494 -3.3715790 -3.3715376 -3.3711794 -2.0354052 -2.0353700 -2.0353390 -2.0353372 -2.0352617 -2.0352116 -2.0351671 -2.0351351 -2.0351331 -2.0350782 -2.0350182 -2.0350088 -2.0343436 -2.0343155 -2.0342985 -2.0342800 -2.0341111 -2.0340902 -2.0340741 -2.0340237 -1.4852522 -1.4821202 -0.4512661 -0.4406652 -0.4079807 -0.3947683 -0.3943367 -0.3764850 -0.2782542 -0.2523318 -0.2309644 -0.2291146 0.1919261 0.2086988 0.2147185 0.2508415 0.2830765 0.2907513 0.2993616 0.3023814 0.3062225 0.3167021 0.3302157 0.3353883 0.3585848 0.3803086 0.3833661 0.4105476 0.4219319 0.4301114 0.4376135 0.4389655 0.4418231 0.4430482 0.4434615 0.4481499 0.5138713 0.5341079 0.5518012 0.5793905 0.5887796 0.5939219 0.6365395 0.6487354 0.7264047 0.7351738 0.8196689 0.8297248 0.8452457 0.8623509 0.8950221 0.9041376 0.9164160 0.9372052 0.9411229 0.9827125 1.0065425 1.0107393 1.0234455 1.0321130 1.0410810 1.0503549 1.0765626 1.0820475 1.0970205 1.0993789 1.1063806 1.1208737 1.1478344 1.1659655 1.1715167 1.1789839 1.1914151 1.2189689 1.2396743 1.2443750 1.2483719 1.2511730 1.2533176 1.2785954 1.2795718 1.2904137 1.3008717 1.3670558 1.3954727 1.4611337 1.4962249 1.5320142 1.5336632 1.5511721 1.5719618 1.6093288 1.6171427 1.6234424 1.6621159 1.6712468 1.6913080 1.6997956 1.7071902 1.7531095 1.7836685 1.8003012 1.8294197 1.8456872 1.8769348 1.8825228 1.9122527 1.9362742 1.9512175 1.9701208 1.9943144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6176.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5895.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 2581.036 Mflops Seclr4(Backtransform (CPU)) : 0.040 1710.888 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.41667 0.27273 0.25000 79 MATRIX SIZE 1374 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3818345 -3.3816064 -3.3791560 -3.3787771 -3.3780863 -3.3778697 -3.3776079 -3.3772566 -3.3719086 -3.3715783 -3.3715418 -3.3712155 -2.0353945 -2.0353747 -2.0353393 -2.0353366 -2.0352511 -2.0352112 -2.0351501 -2.0351316 -2.0351210 -2.0350579 -2.0350325 -2.0350217 -2.0343284 -2.0343192 -2.0342975 -2.0342835 -2.0340936 -2.0340927 -2.0340566 -2.0340313 -1.4844785 -1.4828552 -0.4519377 -0.4470095 -0.4041518 -0.3982158 -0.3877917 -0.3785391 -0.2674651 -0.2595530 -0.2333415 -0.2273149 0.1989179 0.2068207 0.2142274 0.2467136 0.2816144 0.2946783 0.2986825 0.3035441 0.3059399 0.3161140 0.3224216 0.3325877 0.3659891 0.3781298 0.3916537 0.4150030 0.4169061 0.4301682 0.4336830 0.4363356 0.4380731 0.4394480 0.4443012 0.4448974 0.5279807 0.5358754 0.5674851 0.5814501 0.5939446 0.6095570 0.6214448 0.6391128 0.7058474 0.7357839 0.8189348 0.8226364 0.8610249 0.8631184 0.8850447 0.8877896 0.8970595 0.9248029 0.9485358 0.9745740 0.9818228 1.0126718 1.0191614 1.0420462 1.0441061 1.0524857 1.0888353 1.1062296 1.1132706 1.1206109 1.1278017 1.1445816 1.1466346 1.1660992 1.1729058 1.1795287 1.1957023 1.2026296 1.2227381 1.2412108 1.2474186 1.2555892 1.2620626 1.2700569 1.2934622 1.3065943 1.3154089 1.3536317 1.4263054 1.4439609 1.4581965 1.4678298 1.4762163 1.5062714 1.5663265 1.5785901 1.6007792 1.6552092 1.6702079 1.6955316 1.7005632 1.7177667 1.7530095 1.7688881 1.7779819 1.8189393 1.8322083 1.8644876 1.8911080 1.8912117 1.9120932 1.9233241 1.9378015 1.9713805 1.9769276 1.9850524 1.9967324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1368 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1368 128 allocate hpanel 1.3 MB dimensions 1368 128 allocate spanelus 1.3 MB dimensions 1368 128 allocate slen 1.3 MB dimensions 1368 128 allocate x2 1.3 MB dimensions 1368 128 allocate legendre 17.4 MB dimensions 1368 13 128 allocate al,bl (row) 0.5 MB dimensions 1368 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1368 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1368 4 allocate phsc 0.0 MB dimensions 1368 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6095.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6244.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2775.185 Mflops Seclr4(Backtransform (CPU)) : 0.040 1684.282 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.27273 0.33333 80 MATRIX SIZE 1368 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3818042 -3.3816364 -3.3785803 -3.3782126 -3.3781950 -3.3780505 -3.3778907 -3.3778190 -3.3718914 -3.3715962 -3.3715256 -3.3712304 -2.0353760 -2.0353607 -2.0353404 -2.0353324 -2.0352356 -2.0352034 -2.0351284 -2.0351263 -2.0350815 -2.0350641 -2.0350350 -2.0350280 -2.0343190 -2.0343161 -2.0342927 -2.0342751 -2.0341065 -2.0340789 -2.0340430 -2.0340412 -1.4836611 -1.4836575 -0.4509638 -0.4501264 -0.4026508 -0.4003440 -0.3824653 -0.3823927 -0.2648600 -0.2599147 -0.2343216 -0.2262150 0.1986365 0.2048244 0.2202779 0.2329790 0.2898001 0.2960840 0.2994370 0.3010209 0.3101452 0.3141342 0.3217007 0.3292060 0.3725347 0.3726655 0.4024604 0.4048672 0.4237394 0.4266614 0.4315296 0.4318150 0.4381017 0.4387848 0.4404634 0.4495938 0.5401966 0.5476222 0.5738557 0.5752765 0.5994477 0.6051319 0.6267197 0.6281333 0.6986152 0.7301829 0.8184217 0.8251942 0.8526140 0.8537637 0.8629050 0.8887552 0.8986618 0.9045011 0.9461874 0.9574830 0.9859337 1.0040906 1.0285234 1.0292098 1.0552214 1.0916861 1.1145283 1.1215523 1.1231449 1.1332949 1.1420915 1.1494681 1.1661954 1.1732465 1.1799881 1.1816014 1.1836516 1.1979280 1.2097093 1.2360585 1.2479860 1.2572243 1.2678318 1.2740124 1.3057122 1.3079910 1.3519041 1.3539200 1.4057803 1.4088143 1.4227780 1.4230018 1.4687714 1.4734551 1.5340473 1.5826619 1.5897918 1.6359841 1.6735810 1.7159182 1.7264223 1.7310133 1.7642019 1.7691434 1.8116297 1.8208493 1.8362887 1.8759432 1.8845620 1.8955027 1.9191671 1.9293218 1.9347738 1.9687066 1.9744542 1.9904544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1367 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1367 128 allocate hpanel 1.3 MB dimensions 1367 128 allocate spanelus 1.3 MB dimensions 1367 128 allocate slen 1.3 MB dimensions 1367 128 allocate x2 1.3 MB dimensions 1367 128 allocate legendre 17.4 MB dimensions 1367 13 128 allocate al,bl (row) 0.5 MB dimensions 1367 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1367 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1367 4 allocate phsc 0.0 MB dimensions 1367 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6082.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5940.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2724.798 Mflops Seclr4(Backtransform (CPU)) : 0.040 1670.141 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.58333 0.27273 0.41667 81 MATRIX SIZE 1367 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3818347 -3.3816057 -3.3791556 -3.3787767 -3.3780854 -3.3778689 -3.3776080 -3.3772564 -3.3719091 -3.3715783 -3.3715415 -3.3712149 -2.0354154 -2.0353607 -2.0353437 -2.0353211 -2.0352254 -2.0352178 -2.0351203 -2.0351158 -2.0351055 -2.0350447 -2.0350322 -2.0350167 -2.0343137 -2.0343108 -2.0342864 -2.0342840 -2.0340996 -2.0340692 -2.0340562 -2.0340479 -1.4844736 -1.4828574 -0.4524257 -0.4459034 -0.4074662 -0.3969603 -0.3878463 -0.3784802 -0.2693984 -0.2551374 -0.2332925 -0.2269704 0.1945268 0.2117707 0.2175005 0.2264942 0.2934925 0.2964436 0.2968645 0.3046243 0.3069676 0.3167271 0.3269877 0.3278139 0.3653887 0.3770583 0.3943600 0.4122057 0.4186357 0.4303186 0.4311197 0.4361010 0.4366842 0.4392584 0.4408120 0.4537483 0.5365455 0.5589787 0.5637985 0.5738852 0.5941808 0.6079725 0.6085460 0.6445339 0.7068570 0.7318940 0.8041270 0.8341159 0.8434050 0.8481852 0.8531597 0.8796323 0.8860052 0.9118680 0.9352066 0.9726600 0.9943170 0.9978599 1.0466086 1.0495427 1.0732702 1.0982044 1.1127273 1.1257310 1.1310647 1.1334608 1.1362857 1.1482764 1.1683678 1.1691258 1.1745031 1.1802720 1.1834213 1.2011929 1.2168117 1.2270691 1.2532093 1.2547392 1.2637591 1.2760239 1.2968060 1.3189310 1.3357109 1.3544535 1.3916018 1.4111338 1.4235065 1.4397633 1.4527497 1.4927364 1.5248924 1.5896285 1.6038833 1.6119610 1.6620476 1.6937731 1.7241930 1.7345100 1.7550767 1.7721209 1.7866294 1.8343129 1.8593648 1.8704610 1.8740679 1.9075303 1.9323473 1.9537632 1.9609249 1.9653351 1.9769376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1368 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1368 128 allocate hpanel 1.3 MB dimensions 1368 128 allocate spanelus 1.3 MB dimensions 1368 128 allocate slen 1.3 MB dimensions 1368 128 allocate x2 1.3 MB dimensions 1368 128 allocate legendre 17.4 MB dimensions 1368 13 128 allocate al,bl (row) 0.5 MB dimensions 1368 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1368 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1368 4 allocate phsc 0.0 MB dimensions 1368 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6095.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6244.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2797.932 Mflops Seclr4(Backtransform (CPU)) : 0.040 1684.282 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.66667 0.27273 0.50000 82 MATRIX SIZE 1368 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3818925 -3.3815480 -3.3798401 -3.3794509 -3.3781296 -3.3778234 -3.3769280 -3.3765863 -3.3719500 -3.3715783 -3.3715376 -3.3711785 -2.0354207 -2.0353547 -2.0353253 -2.0353210 -2.0352332 -2.0352209 -2.0351422 -2.0351198 -2.0351155 -2.0350668 -2.0350037 -2.0350009 -2.0343442 -2.0343034 -2.0342776 -2.0342765 -2.0341056 -2.0340693 -2.0340607 -2.0340362 -1.4852465 -1.4821210 -0.4514412 -0.4395329 -0.4118692 -0.3944854 -0.3942133 -0.3764625 -0.2754265 -0.2503917 -0.2332983 -0.2271501 0.1941961 0.2037211 0.2189424 0.2314924 0.2905753 0.2956763 0.3003274 0.3013539 0.3059981 0.3206044 0.3313929 0.3333789 0.3578247 0.3780226 0.3862489 0.4108741 0.4183724 0.4312600 0.4347881 0.4392102 0.4404939 0.4433858 0.4450098 0.4562155 0.5226776 0.5487690 0.5534731 0.5764126 0.5885102 0.5923867 0.6213547 0.6551747 0.7148867 0.7462207 0.7940022 0.8205742 0.8356986 0.8491871 0.8677701 0.8776551 0.8932962 0.9085318 0.9342239 0.9982556 1.0046071 1.0140444 1.0594595 1.0610674 1.0816582 1.0977676 1.1004220 1.1071465 1.1127998 1.1159079 1.1213552 1.1448304 1.1657402 1.1706600 1.1710419 1.1763563 1.1817343 1.2165305 1.2243397 1.2275481 1.2487250 1.2507985 1.2553354 1.2728068 1.2784882 1.3132996 1.3210977 1.3464111 1.3960163 1.4272651 1.4640921 1.4716603 1.4956105 1.5157996 1.5365097 1.5882749 1.6176967 1.6209299 1.6481421 1.6534139 1.6953770 1.7202793 1.7399722 1.7677902 1.8000544 1.8129930 1.8458999 1.8580946 1.8628346 1.9121278 1.9523516 1.9742290 1.9803137 1.9808097 1.9902095 1.9975414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6162.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6019.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2738.923 Mflops Seclr4(Backtransform (CPU)) : 0.040 1673.052 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.75000 0.27273 0.58333 83 MATRIX SIZE 1373 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3819492 -3.3814916 -3.3804356 -3.3800375 -3.3781765 -3.3777775 -3.3763396 -3.3760062 -3.3719957 -3.3716198 -3.3714934 -3.3711369 -2.0354265 -2.0353734 -2.0353047 -2.0353041 -2.0352439 -2.0352165 -2.0351653 -2.0351307 -2.0351269 -2.0350892 -2.0349832 -2.0349530 -2.0343362 -2.0342987 -2.0342983 -2.0342832 -2.0341112 -2.0340918 -2.0340634 -2.0340185 -1.4859199 -1.4814986 -0.4482026 -0.4315413 -0.4150781 -0.4017762 -0.3925457 -0.3768243 -0.2840070 -0.2449359 -0.2349026 -0.2248465 0.1904738 0.1960860 0.2179572 0.2403718 0.2883563 0.2937881 0.3023375 0.3027355 0.3043496 0.3235239 0.3388315 0.3389705 0.3507620 0.3748754 0.3835054 0.4045120 0.4221242 0.4276360 0.4372346 0.4432376 0.4440965 0.4502769 0.4528812 0.4571607 0.5096703 0.5339724 0.5519016 0.5691824 0.5797241 0.5843039 0.6345304 0.6588450 0.7161596 0.7679603 0.7890844 0.8136275 0.8347468 0.8431979 0.8716587 0.8944036 0.9012473 0.9189062 0.9537415 0.9951640 1.0058456 1.0269542 1.0446861 1.0579940 1.0618051 1.0951724 1.0979327 1.0991709 1.1093083 1.1099771 1.1178029 1.1273207 1.1569537 1.1722745 1.1751681 1.1794317 1.2041139 1.2096451 1.2260989 1.2375631 1.2424566 1.2498232 1.2515701 1.2693125 1.2851010 1.2993087 1.3107986 1.3697217 1.3710766 1.4445054 1.4868710 1.4948521 1.5275716 1.5316132 1.5545633 1.5848329 1.6301468 1.6356619 1.6539669 1.6618354 1.6749134 1.6987061 1.7387025 1.7590374 1.7808241 1.8160303 1.8303678 1.8412145 1.8661320 1.8954709 1.9124734 1.9615973 1.9740339 1.9754054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5802.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6072.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 2657.475 Mflops Seclr4(Backtransform (CPU)) : 0.040 1682.814 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.83333 0.27273 0.66667 84 MATRIX SIZE 1377 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3819951 -3.3814464 -3.3808952 -3.3804888 -3.3782144 -3.3777407 -3.3758861 -3.3755608 -3.3720337 -3.3716553 -3.3714548 -3.3711019 -2.0354323 -2.0353499 -2.0353407 -2.0352809 -2.0352443 -2.0352222 -2.0351710 -2.0351388 -2.0351366 -2.0350872 -2.0349735 -2.0349634 -2.0343415 -2.0343196 -2.0343121 -2.0343004 -2.0341339 -2.0340798 -2.0340720 -2.0340088 -1.4864429 -1.4810274 -0.4430714 -0.4234461 -0.4158110 -0.4097597 -0.3914857 -0.3799883 -0.2934856 -0.2427738 -0.2338656 -0.2206202 0.1822758 0.1921855 0.2108012 0.2503490 0.2875471 0.2907663 0.3005699 0.3074081 0.3092318 0.3249218 0.3444646 0.3458124 0.3459979 0.3710717 0.3843998 0.4000944 0.4212100 0.4258303 0.4370110 0.4417238 0.4498236 0.4561233 0.4578260 0.4624466 0.5052967 0.5263993 0.5544983 0.5597362 0.5672810 0.5804065 0.6436986 0.6558612 0.7137218 0.7850260 0.8013400 0.8160480 0.8278500 0.8363238 0.8756908 0.8964750 0.9225813 0.9308505 0.9391187 0.9806677 0.9902107 0.9980115 1.0407080 1.0556455 1.0746382 1.0872335 1.0987525 1.1057369 1.1109668 1.1275923 1.1339434 1.1394548 1.1482588 1.1689447 1.1719215 1.1863881 1.1869229 1.2204960 1.2244593 1.2414868 1.2484606 1.2493115 1.2669476 1.2723606 1.2806603 1.3015848 1.3204266 1.3556744 1.3867514 1.4444424 1.4535500 1.4786605 1.5011520 1.5463614 1.5780809 1.5810251 1.6413163 1.6517076 1.6660112 1.6952880 1.7010735 1.7069422 1.7283226 1.7544612 1.7866515 1.8039219 1.8211999 1.8360262 1.8620258 1.8773195 1.9088321 1.9414090 1.9578847 1.9742209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6203.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6354.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2735.208 Mflops Seclr4(Backtransform (CPU)) : 0.040 1715.872 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.27273 0.75000 85 MATRIX SIZE 1376 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3820256 -3.3814169 -3.3811849 -3.3807729 -3.3782376 -3.3777164 -3.3755998 -3.3752821 -3.3720582 -3.3716791 -3.3714299 -3.3710787 -2.0354538 -2.0353336 -2.0353196 -2.0352694 -2.0352542 -2.0351981 -2.0351726 -2.0351349 -2.0351274 -2.0350886 -2.0349984 -2.0349693 -2.0343780 -2.0343227 -2.0343095 -2.0342666 -2.0341329 -2.0340806 -2.0340638 -2.0339990 -1.4867748 -1.4807342 -0.4367353 -0.4200998 -0.4177640 -0.4103126 -0.3909141 -0.3856861 -0.3011906 -0.2448959 -0.2293669 -0.2163632 0.1766587 0.1861741 0.2034346 0.2568932 0.2863962 0.2913100 0.2993958 0.3094018 0.3154335 0.3258513 0.3401086 0.3510928 0.3532199 0.3685909 0.3863142 0.3977303 0.4135093 0.4300548 0.4367395 0.4379276 0.4526534 0.4600709 0.4607188 0.4680779 0.5085900 0.5297797 0.5405781 0.5540457 0.5738138 0.5776870 0.6319353 0.6624804 0.7194194 0.7862488 0.8089262 0.8207664 0.8336498 0.8387547 0.8711309 0.8883674 0.9139172 0.9231071 0.9410599 0.9546237 0.9601943 0.9971607 1.0394943 1.0769811 1.0843502 1.0866798 1.1101709 1.1148615 1.1285289 1.1353118 1.1441699 1.1524387 1.1577476 1.1659670 1.1713348 1.1720184 1.1885364 1.2079446 1.2281569 1.2427276 1.2548972 1.2571626 1.2632301 1.2780663 1.3076104 1.3099455 1.3232240 1.3721134 1.3791510 1.3959737 1.4503487 1.4509568 1.4698593 1.5276636 1.5672159 1.5854239 1.6387414 1.6689445 1.6803245 1.6983553 1.7168405 1.7239333 1.7634819 1.7636707 1.7728217 1.8079383 1.8179355 1.8559539 1.8805364 1.8811645 1.9181049 1.9189206 1.9513696 1.9788701 1.9950434 1.9967226 1.9975493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1371 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1371 128 allocate hpanel 1.3 MB dimensions 1371 128 allocate spanelus 1.3 MB dimensions 1371 128 allocate slen 1.3 MB dimensions 1371 128 allocate x2 1.3 MB dimensions 1371 128 allocate legendre 17.4 MB dimensions 1371 13 128 allocate al,bl (row) 0.5 MB dimensions 1371 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1371 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1371 4 allocate phsc 0.0 MB dimensions 1371 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5726.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5992.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2705.499 Mflops Seclr4(Backtransform (CPU)) : 0.040 1703.425 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.27273 0.83333 86 MATRIX SIZE 1371 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3820349 -3.3814065 -3.3812832 -3.3808692 -3.3782458 -3.3777079 -3.3755031 -3.3751867 -3.3720664 -3.3716864 -3.3714212 -3.3710704 -2.0354420 -2.0353268 -2.0353051 -2.0352637 -2.0352412 -2.0352064 -2.0351785 -2.0351327 -2.0351176 -2.0350701 -2.0349924 -2.0349664 -2.0343828 -2.0343260 -2.0343053 -2.0342906 -2.0341142 -2.0340635 -2.0340625 -2.0339833 -1.4868893 -1.4806349 -0.4322445 -0.4228394 -0.4188852 -0.4056566 -0.3906662 -0.3900032 -0.3051958 -0.2461254 -0.2271548 -0.2138867 0.1741159 0.1823726 0.1994074 0.2597606 0.2852780 0.2933661 0.2993424 0.3087989 0.3173084 0.3279618 0.3382758 0.3540203 0.3569595 0.3675950 0.3867804 0.3976178 0.4088064 0.4325731 0.4353778 0.4367859 0.4531085 0.4614487 0.4622223 0.4699232 0.5128072 0.5343517 0.5393041 0.5445468 0.5762977 0.5840927 0.6189704 0.6713613 0.7277280 0.7796089 0.8035199 0.8265585 0.8422394 0.8445838 0.8564134 0.8889297 0.9069726 0.9129930 0.9385797 0.9432355 0.9506983 0.9945910 1.0554545 1.0685121 1.0811282 1.0991038 1.1060921 1.1233374 1.1342741 1.1495030 1.1514606 1.1522958 1.1642660 1.1643399 1.1729978 1.1733880 1.1977544 1.2006032 1.2191295 1.2446518 1.2584855 1.2593455 1.2604610 1.3008346 1.3024854 1.3197578 1.3318668 1.3511819 1.3765147 1.3970697 1.4287491 1.4506639 1.4556981 1.5049942 1.5500001 1.5872675 1.6426915 1.6818420 1.6858716 1.6997138 1.7070368 1.7492832 1.7580770 1.7601393 1.7859341 1.8133893 1.8249492 1.8675158 1.8843535 1.9004173 1.9203720 1.9414227 1.9466075 1.9710467 1.9800183 1.9877480 1.9993412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5714.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5979.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 2558.560 Mflops Seclr4(Backtransform (CPU)) : 0.040 1665.749 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.16667 0.36364 0.00000 87 MATRIX SIZE 1370 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3813008 -3.3808207 -3.3807681 -3.3805615 -3.3789017 -3.3784145 -3.3758268 -3.3756199 -3.3719636 -3.3717238 -3.3713905 -3.3711675 -2.0354014 -2.0353595 -2.0353131 -2.0353014 -2.0352410 -2.0352080 -2.0351830 -2.0351397 -2.0351355 -2.0350763 -2.0350233 -2.0349966 -2.0343074 -2.0343073 -2.0342996 -2.0342922 -2.0340908 -2.0340768 -2.0340435 -2.0340110 -1.4854372 -1.4819989 -0.4441381 -0.4314362 -0.4093043 -0.4027610 -0.3942476 -0.3839197 -0.2847348 -0.2479098 -0.2349806 -0.2235947 0.1805597 0.2081249 0.2105124 0.2547860 0.2787912 0.2949005 0.2949359 0.2949946 0.3173741 0.3182006 0.3377752 0.3464980 0.3522779 0.3696984 0.3924244 0.4102956 0.4225902 0.4230021 0.4346433 0.4359209 0.4470274 0.4484758 0.4493236 0.4545737 0.5254645 0.5439953 0.5453789 0.5570609 0.5925326 0.5954604 0.6261969 0.6580301 0.7392061 0.7558324 0.8257852 0.8363287 0.8486497 0.8491113 0.8707228 0.8792434 0.8803091 0.9047835 0.9519235 0.9562889 0.9726391 1.0007604 1.0305836 1.0431893 1.0505990 1.0579761 1.0686116 1.1045234 1.1246652 1.1352507 1.1444828 1.1536643 1.1558883 1.1655416 1.1794793 1.1877054 1.1928268 1.2243160 1.2273527 1.2427161 1.2523300 1.2525295 1.2695220 1.2787474 1.3052355 1.3058082 1.3357903 1.3614394 1.3634708 1.3857564 1.4350306 1.4383121 1.4906144 1.5065357 1.5791297 1.6338143 1.6678718 1.6785665 1.7011589 1.7086055 1.7316766 1.7332458 1.7404475 1.7672614 1.7789136 1.8157457 1.8203812 1.8482198 1.8667551 1.8764957 1.9140647 1.9289250 1.9339526 1.9973367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6176.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6032.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2744.912 Mflops Seclr4(Backtransform (CPU)) : 0.040 1699.088 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.25000 0.36364 0.08333 88 MATRIX SIZE 1374 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3812574 -3.3808108 -3.3803635 -3.3801093 -3.3788635 -3.3784527 -3.3762794 -3.3760677 -3.3719261 -3.3716882 -3.3714281 -3.3712034 -2.0354035 -2.0353837 -2.0353255 -2.0353226 -2.0352397 -2.0352022 -2.0351901 -2.0351439 -2.0351379 -2.0350731 -2.0350081 -2.0350002 -2.0343383 -2.0343159 -2.0343125 -2.0342969 -2.0340982 -2.0340772 -2.0340468 -2.0340088 -1.4850925 -1.4822839 -0.4508176 -0.4410277 -0.4068309 -0.3944687 -0.3940915 -0.3781106 -0.2767700 -0.2445927 -0.2406983 -0.2297261 0.1843229 0.2123578 0.2151410 0.2559328 0.2767832 0.2921480 0.2976650 0.2987702 0.3106100 0.3154822 0.3339632 0.3373072 0.3593373 0.3756172 0.3903364 0.4134685 0.4204590 0.4280829 0.4321857 0.4375745 0.4422631 0.4434698 0.4435664 0.4471222 0.5215235 0.5329338 0.5571837 0.5767604 0.5957435 0.6005788 0.6299422 0.6507827 0.7379348 0.7384413 0.8264846 0.8312003 0.8483036 0.8483576 0.8843442 0.8992500 0.9127147 0.9177877 0.9494086 0.9859691 0.9863320 1.0033761 1.0106769 1.0158511 1.0301050 1.0440487 1.0723869 1.0803274 1.1080083 1.1135854 1.1219522 1.1324046 1.1582379 1.1660947 1.1733071 1.1825227 1.1921419 1.2175398 1.2428986 1.2482088 1.2542529 1.2545448 1.2584128 1.2846876 1.2881302 1.2919164 1.3364879 1.3486328 1.3978464 1.4067446 1.4787889 1.4954195 1.5014951 1.5259822 1.5912103 1.6365008 1.6426274 1.6659718 1.6692145 1.6891661 1.6983418 1.7144724 1.7341636 1.7351597 1.8009719 1.8126534 1.8178300 1.8408713 1.8756179 1.8909471 1.9062097 1.9447445 1.9639151 1.9781097 1.9959215 1.9997396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6149.121 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6299.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2799.600 Mflops Seclr4(Backtransform (CPU)) : 0.040 1682.381 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.36364 0.16667 89 MATRIX SIZE 1372 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3812015 -3.3808654 -3.3797705 -3.3795219 -3.3788149 -3.3785003 -3.3768664 -3.3766490 -3.3718814 -3.3716468 -3.3714724 -3.3712450 -2.0354132 -2.0353787 -2.0353407 -2.0353373 -2.0352442 -2.0351896 -2.0351763 -2.0351375 -2.0351226 -2.0350538 -2.0350283 -2.0350243 -2.0343300 -2.0342951 -2.0342940 -2.0342721 -2.0340999 -2.0340875 -2.0340459 -2.0340184 -1.4846516 -1.4826644 -0.4554100 -0.4489048 -0.4040280 -0.3953579 -0.3866046 -0.3750162 -0.2674202 -0.2522390 -0.2357720 -0.2352819 0.1882269 0.2085411 0.2196863 0.2537728 0.2791158 0.2923546 0.3014050 0.3033818 0.3063283 0.3130093 0.3281932 0.3291791 0.3673970 0.3833527 0.3891900 0.4172273 0.4192103 0.4297521 0.4303269 0.4339509 0.4351196 0.4374887 0.4389101 0.4437301 0.5250866 0.5291313 0.5772828 0.5939444 0.5973042 0.6065221 0.6283621 0.6417697 0.7183776 0.7352870 0.8147329 0.8269996 0.8409350 0.8591608 0.8979854 0.8994777 0.9239930 0.9287773 0.9377465 0.9692295 0.9899192 1.0085166 1.0179844 1.0289215 1.0394532 1.0596924 1.0676612 1.0722129 1.0930833 1.1020062 1.1021156 1.1192689 1.1584169 1.1745856 1.1750333 1.1833740 1.1895724 1.2016014 1.2389997 1.2420349 1.2562819 1.2586292 1.2591694 1.2752631 1.2827112 1.3146406 1.3231092 1.3490636 1.4107095 1.4368633 1.4827897 1.5071053 1.5261734 1.5406645 1.5818421 1.6116717 1.6250225 1.6393547 1.6427033 1.6613594 1.6759069 1.7160095 1.7180856 1.7621194 1.7833783 1.8147835 1.8236234 1.8236329 1.8949232 1.8971450 1.9232678 1.9565349 1.9631307 1.9684179 1.9864364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1363 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1363 128 allocate hpanel 1.3 MB dimensions 1363 128 allocate spanelus 1.3 MB dimensions 1363 128 allocate slen 1.3 MB dimensions 1363 128 allocate x2 1.3 MB dimensions 1363 128 allocate legendre 17.3 MB dimensions 1363 13 128 allocate al,bl (row) 0.5 MB dimensions 1363 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1363 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1363 4 allocate phsc 0.0 MB dimensions 1363 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6028.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5888.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2744.866 Mflops Seclr4(Backtransform (CPU)) : 0.040 1660.381 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.41667 0.36364 0.25000 90 MATRIX SIZE 1363 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3811457 -3.3809200 -3.3790891 -3.3788448 -3.3787669 -3.3785463 -3.3775449 -3.3773207 -3.3718413 -3.3716088 -3.3715114 -3.3712817 -2.0353795 -2.0353725 -2.0353541 -2.0353337 -2.0352351 -2.0351839 -2.0351591 -2.0351250 -2.0350889 -2.0350421 -2.0350410 -2.0350365 -2.0343062 -2.0343037 -2.0342938 -2.0342747 -2.0340871 -2.0340824 -2.0340341 -2.0340153 -1.4841505 -1.4831205 -0.4574941 -0.4544668 -0.4011726 -0.3972147 -0.3806790 -0.3746187 -0.2603061 -0.2592336 -0.2385516 -0.2303096 0.1914040 0.2008622 0.2217251 0.2446709 0.2887833 0.2955426 0.3028167 0.3071657 0.3080571 0.3110043 0.3210953 0.3239598 0.3756583 0.3870897 0.3933405 0.4156823 0.4206835 0.4257187 0.4258550 0.4284352 0.4284514 0.4345993 0.4413884 0.4415675 0.5344383 0.5392308 0.5890711 0.5983224 0.6026091 0.6165707 0.6263438 0.6331373 0.7016069 0.7256678 0.8044425 0.8264689 0.8363301 0.8725957 0.8757640 0.8770771 0.9201831 0.9378087 0.9431256 0.9615078 0.9624246 0.9979826 1.0318776 1.0452950 1.0479571 1.0678029 1.0849373 1.0907216 1.0934133 1.1128443 1.1300842 1.1396118 1.1550916 1.1719034 1.1808550 1.1836945 1.1841054 1.1898463 1.2188769 1.2373143 1.2579361 1.2595552 1.2646619 1.2698459 1.2836406 1.3045202 1.3534542 1.3592188 1.3965475 1.4312978 1.4537003 1.5128122 1.5220555 1.5241273 1.5649895 1.5882054 1.5964425 1.6104503 1.6179026 1.6836148 1.6923336 1.7151798 1.7175253 1.7739380 1.7759760 1.8034240 1.8368267 1.8524051 1.8702064 1.8994013 1.9361979 1.9579523 1.9701521 1.9715467 1.9879570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1366 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1366 128 allocate hpanel 1.3 MB dimensions 1366 128 allocate spanelus 1.3 MB dimensions 1366 128 allocate slen 1.3 MB dimensions 1366 128 allocate x2 1.3 MB dimensions 1366 128 allocate legendre 17.3 MB dimensions 1366 13 128 allocate al,bl (row) 0.5 MB dimensions 1366 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1366 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1366 4 allocate phsc 0.0 MB dimensions 1366 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6068.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5927.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2808.701 Mflops Seclr4(Backtransform (CPU)) : 0.040 1656.036 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.36364 0.33333 91 MATRIX SIZE 1366 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3811173 -3.3809495 -3.3787449 -3.3785970 -3.3784886 -3.3782791 -3.3781152 -3.3778856 -3.3718243 -3.3715926 -3.3715291 -3.3712974 -2.0353835 -2.0353762 -2.0353508 -2.0353483 -2.0352214 -2.0351935 -2.0351521 -2.0351244 -2.0350675 -2.0350627 -2.0350460 -2.0350443 -2.0343099 -2.0343095 -2.0342896 -2.0342789 -2.0340981 -2.0340769 -2.0340283 -2.0340278 -1.4836279 -1.4836256 -0.4574267 -0.4569007 -0.4000512 -0.3986149 -0.3766142 -0.3765957 -0.2638983 -0.2579729 -0.2363551 -0.2279737 0.1944097 0.1949830 0.2240984 0.2328384 0.2991138 0.3004995 0.3008946 0.3078185 0.3091127 0.3130571 0.3155696 0.3213897 0.3823275 0.3827553 0.4043276 0.4054309 0.4225053 0.4239678 0.4250671 0.4253383 0.4294728 0.4302592 0.4388521 0.4451151 0.5443047 0.5615132 0.5838299 0.5902908 0.6011391 0.6136817 0.6282221 0.6400998 0.6956496 0.7171840 0.8069558 0.8099258 0.8392070 0.8597574 0.8598865 0.8730749 0.9214970 0.9263592 0.9424285 0.9474203 0.9722102 0.9809351 1.0331896 1.0383230 1.0771609 1.0860476 1.1007464 1.1013169 1.1180610 1.1376684 1.1479795 1.1488967 1.1560920 1.1691020 1.1817791 1.1832080 1.1845770 1.1987640 1.2062658 1.2266157 1.2573728 1.2606623 1.2704239 1.2717181 1.2940697 1.2942973 1.3639026 1.3674329 1.3723491 1.3978154 1.4584556 1.4599318 1.4958696 1.5322774 1.5451703 1.5704832 1.5712219 1.6019215 1.6645152 1.6769079 1.6826342 1.7040197 1.7328051 1.7687461 1.7843113 1.8144015 1.8303998 1.8836106 1.8840721 1.9121966 1.9435403 1.9472054 1.9547771 1.9806552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1364 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1364 128 allocate hpanel 1.3 MB dimensions 1364 128 allocate spanelus 1.3 MB dimensions 1364 128 allocate slen 1.3 MB dimensions 1364 128 allocate x2 1.3 MB dimensions 1364 128 allocate legendre 17.3 MB dimensions 1364 13 128 allocate al,bl (row) 0.5 MB dimensions 1364 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1364 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1364 4 allocate phsc 0.0 MB dimensions 1364 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 6506.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6189.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2796.382 Mflops Seclr4(Backtransform (CPU)) : 0.040 1651.190 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.58333 0.36364 0.41667 92 MATRIX SIZE 1364 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3811463 -3.3809201 -3.3790885 -3.3788454 -3.3787670 -3.3785464 -3.3775442 -3.3773207 -3.3718421 -3.3716082 -3.3715119 -3.3712812 -2.0354037 -2.0353741 -2.0353356 -2.0353230 -2.0352137 -2.0352016 -2.0351379 -2.0351338 -2.0350866 -2.0350423 -2.0350406 -2.0350356 -2.0343088 -2.0343065 -2.0342870 -2.0342765 -2.0340976 -2.0340768 -2.0340283 -2.0340254 -1.4841468 -1.4831214 -0.4576934 -0.4536547 -0.4035168 -0.3966855 -0.3806936 -0.3746098 -0.2667446 -0.2568460 -0.2335172 -0.2282669 0.1925306 0.2015764 0.2210693 0.2271695 0.2969120 0.3029787 0.3036552 0.3074946 0.3080890 0.3115232 0.3207965 0.3209007 0.3748534 0.3865026 0.3945604 0.4133881 0.4226929 0.4256418 0.4262145 0.4277278 0.4290028 0.4325156 0.4375514 0.4487174 0.5481188 0.5685368 0.5766731 0.5853840 0.5993182 0.6056262 0.6116420 0.6552739 0.7021806 0.7173850 0.7869202 0.8337068 0.8497348 0.8508333 0.8583511 0.8641299 0.8972071 0.9173632 0.9256994 0.9584707 0.9734324 0.9934736 1.0560409 1.0580557 1.0765134 1.0925453 1.1083990 1.1145792 1.1249828 1.1408216 1.1446678 1.1471985 1.1590575 1.1681570 1.1806987 1.1832986 1.1854095 1.1910147 1.2106072 1.2129386 1.2579660 1.2599611 1.2665078 1.2724359 1.3004676 1.3051291 1.3449843 1.3718640 1.3754359 1.3964566 1.4163013 1.4864182 1.5021116 1.5107816 1.5278956 1.5732182 1.5804779 1.6118849 1.6301603 1.6644860 1.6871783 1.7319025 1.7331516 1.7612944 1.7862258 1.8414288 1.8472132 1.8793039 1.8904383 1.8983211 1.9454555 1.9578203 1.9621210 1.9915839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1368 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1368 128 allocate hpanel 1.3 MB dimensions 1368 128 allocate spanelus 1.3 MB dimensions 1368 128 allocate slen 1.3 MB dimensions 1368 128 allocate x2 1.3 MB dimensions 1368 128 allocate legendre 17.4 MB dimensions 1368 13 128 allocate al,bl (row) 0.5 MB dimensions 1368 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1368 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1368 4 allocate phsc 0.0 MB dimensions 1368 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6095.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6244.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2775.185 Mflops Seclr4(Backtransform (CPU)) : 0.040 1660.889 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.66667 0.36364 0.50000 93 MATRIX SIZE 1368 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3812019 -3.3808651 -3.3797692 -3.3795209 -3.3788150 -3.3785000 -3.3768668 -3.3766490 -3.3718822 -3.3716460 -3.3714718 -3.3712441 -2.0354113 -2.0353851 -2.0353328 -2.0353167 -2.0352235 -2.0352017 -2.0351601 -2.0351304 -2.0351186 -2.0350602 -2.0350240 -2.0350095 -2.0343295 -2.0342983 -2.0342852 -2.0342759 -2.0341106 -2.0340787 -2.0340384 -2.0340257 -1.4846471 -1.4826640 -0.4553373 -0.4479527 -0.4069951 -0.3955305 -0.3865971 -0.3750085 -0.2697902 -0.2542235 -0.2330124 -0.2290880 0.1941844 0.2109052 0.2117148 0.2304629 0.2932976 0.2972357 0.3016106 0.3044713 0.3077927 0.3162356 0.3248452 0.3269960 0.3666101 0.3839038 0.3883742 0.4161516 0.4175766 0.4293437 0.4316819 0.4341713 0.4353855 0.4366603 0.4378420 0.4514829 0.5371424 0.5545962 0.5658614 0.5857088 0.5942919 0.6023753 0.6133936 0.6530050 0.7137842 0.7279256 0.7907517 0.8345120 0.8501645 0.8551125 0.8635275 0.8689510 0.8944403 0.9101904 0.9105890 0.9783284 0.9843539 1.0097885 1.0621887 1.0693313 1.0851990 1.0852096 1.0937002 1.1129868 1.1250386 1.1281033 1.1314173 1.1486490 1.1526832 1.1604632 1.1736370 1.1745225 1.1824435 1.2007382 1.2146770 1.2212071 1.2534646 1.2582202 1.2612355 1.2738120 1.3017058 1.3120021 1.3184101 1.3497297 1.4097362 1.4213567 1.4387819 1.4562272 1.5059737 1.5272730 1.5289830 1.5814696 1.6031057 1.6050841 1.6411135 1.6595914 1.6786967 1.7454818 1.7510143 1.7598830 1.7797401 1.8455487 1.8457454 1.8623821 1.8731807 1.9229193 1.9333419 1.9651640 1.9760126 1.9825971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6162.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6019.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2717.357 Mflops Seclr4(Backtransform (CPU)) : 0.040 1696.616 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.75000 0.36364 0.58333 94 MATRIX SIZE 1373 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3812570 -3.3808109 -3.3803636 -3.3801094 -3.3788626 -3.3784530 -3.3762782 -3.3760670 -3.3719267 -3.3716884 -3.3714283 -3.3712025 -2.0354258 -2.0353861 -2.0353165 -2.0353099 -2.0352422 -2.0351964 -2.0351713 -2.0351347 -2.0351254 -2.0350584 -2.0350111 -2.0349965 -2.0343208 -2.0343010 -2.0343004 -2.0342872 -2.0341118 -2.0340834 -2.0340469 -2.0340212 -1.4850880 -1.4822828 -0.4505869 -0.4401683 -0.4098561 -0.3950803 -0.3940125 -0.3780640 -0.2749483 -0.2510825 -0.2336418 -0.2278076 0.1923065 0.2087903 0.2162902 0.2371134 0.2904180 0.2911366 0.2979450 0.3013263 0.3062073 0.3201362 0.3310931 0.3346538 0.3588301 0.3765723 0.3885343 0.4123065 0.4176201 0.4314995 0.4335741 0.4372822 0.4425460 0.4428089 0.4457050 0.4526062 0.5253189 0.5479714 0.5515317 0.5739116 0.5898155 0.5960879 0.6261145 0.6447818 0.7254326 0.7457501 0.8051195 0.8226276 0.8398195 0.8476216 0.8657674 0.8741545 0.9015163 0.9327575 0.9337637 0.9926857 0.9933326 1.0002350 1.0465829 1.0547478 1.0595728 1.0726195 1.0902938 1.1050049 1.1233414 1.1255975 1.1314803 1.1486946 1.1640462 1.1656964 1.1679440 1.1774409 1.1814349 1.2162627 1.2307537 1.2336664 1.2500059 1.2521292 1.2539765 1.2760742 1.2786570 1.3136872 1.3240093 1.3466044 1.3974796 1.4358729 1.4530882 1.4688599 1.4716857 1.4937499 1.5630326 1.5995020 1.6138258 1.6488177 1.6640110 1.6794776 1.7138107 1.7205827 1.7529596 1.7712503 1.7976607 1.8071206 1.8327666 1.8552668 1.8698120 1.8901947 1.9443507 1.9647328 1.9705978 1.9799758 1.9934801 1.9993896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6203.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6058.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 2463.627 Mflops Seclr4(Backtransform (CPU)) : 0.040 1692.205 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.83333 0.36364 0.66667 95 MATRIX SIZE 1376 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3813012 -3.3808209 -3.3807686 -3.3805614 -3.3789010 -3.3784143 -3.3758266 -3.3756209 -3.3719642 -3.3717248 -3.3713903 -3.3711663 -2.0354285 -2.0353754 -2.0353164 -2.0352818 -2.0352526 -2.0351881 -2.0351817 -2.0351356 -2.0351340 -2.0350852 -2.0350331 -2.0349950 -2.0343328 -2.0343244 -2.0343085 -2.0342822 -2.0341050 -2.0340850 -2.0340441 -2.0340226 -1.4854336 -1.4819977 -0.4438784 -0.4309427 -0.4116469 -0.4027401 -0.3948527 -0.3838126 -0.2815415 -0.2504775 -0.2320802 -0.2242722 0.1863848 0.2080305 0.2142252 0.2465065 0.2845199 0.2913706 0.2943414 0.2991173 0.3090928 0.3223313 0.3361627 0.3433608 0.3521988 0.3706394 0.3909703 0.4080474 0.4207329 0.4285970 0.4345758 0.4373128 0.4486186 0.4489751 0.4502095 0.4554667 0.5220680 0.5418678 0.5512052 0.5581400 0.5856166 0.5915886 0.6319539 0.6387314 0.7331726 0.7656724 0.8166395 0.8242431 0.8248619 0.8366547 0.8623681 0.8751496 0.9301712 0.9312686 0.9503122 0.9546374 0.9800625 1.0169741 1.0251118 1.0436450 1.0599085 1.0786899 1.0851806 1.1024623 1.1397688 1.1405201 1.1447594 1.1497032 1.1577831 1.1611143 1.1724866 1.1857856 1.2010294 1.2178934 1.2255502 1.2393135 1.2480537 1.2516611 1.2596512 1.2716905 1.2862139 1.3086534 1.3268457 1.3615529 1.3755849 1.4271705 1.4331847 1.4425565 1.4479035 1.4912881 1.5892500 1.6079151 1.6308341 1.6628378 1.7018417 1.7073786 1.7239623 1.7594001 1.7707962 1.7745201 1.8012177 1.8013199 1.8163174 1.8353088 1.8414227 1.8916024 1.9213214 1.9309634 1.9535997 1.9647209 1.9921005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1371 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1371 128 allocate hpanel 1.3 MB dimensions 1371 128 allocate spanelus 1.3 MB dimensions 1371 128 allocate slen 1.3 MB dimensions 1371 128 allocate x2 1.3 MB dimensions 1371 128 allocate legendre 17.4 MB dimensions 1371 13 128 allocate al,bl (row) 0.5 MB dimensions 1371 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1371 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1371 4 allocate phsc 0.0 MB dimensions 1371 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6135.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5856.790 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2748.787 Mflops Seclr4(Backtransform (CPU)) : 0.040 1691.677 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.36364 0.75000 96 MATRIX SIZE 1371 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3813293 -3.3811095 -3.3808498 -3.3807370 -3.3789254 -3.3783897 -3.3755415 -3.3753401 -3.3719881 -3.3717473 -3.3713658 -3.3711431 -2.0354186 -2.0353399 -2.0353004 -2.0352671 -2.0352580 -2.0351952 -2.0351770 -2.0351367 -2.0351313 -2.0350698 -2.0350352 -2.0349825 -2.0343629 -2.0343141 -2.0343011 -2.0342750 -2.0340971 -2.0340686 -2.0340384 -2.0340050 -1.4856544 -1.4818219 -0.4361269 -0.4216670 -0.4120709 -0.4116972 -0.3947777 -0.3914030 -0.2872241 -0.2521570 -0.2287185 -0.2204639 0.1812428 0.2043697 0.2097275 0.2523005 0.2807540 0.2925026 0.2926382 0.2991170 0.3159845 0.3229508 0.3390836 0.3468709 0.3514063 0.3665002 0.3948482 0.4053718 0.4228794 0.4254968 0.4352313 0.4364102 0.4514290 0.4515886 0.4527423 0.4579974 0.5253733 0.5405750 0.5426236 0.5653675 0.5797812 0.5908899 0.6165751 0.6489134 0.7422600 0.7790515 0.8061600 0.8171409 0.8335499 0.8457311 0.8616050 0.8714529 0.8956476 0.9197091 0.9336061 0.9452116 0.9787859 1.0136821 1.0337227 1.0574796 1.0655030 1.0915329 1.1074766 1.1238202 1.1382234 1.1392260 1.1472096 1.1506299 1.1605253 1.1653969 1.1769315 1.1910242 1.1925291 1.2269886 1.2309843 1.2399564 1.2424372 1.2508604 1.2771322 1.2843140 1.2942531 1.3127817 1.3161290 1.3556918 1.3759034 1.3874689 1.4172352 1.4215212 1.4302825 1.4854586 1.5918278 1.6045277 1.6646762 1.6710051 1.7072779 1.7242170 1.7382726 1.7519328 1.7709464 1.7854821 1.7937213 1.7940833 1.8255460 1.8456733 1.8650654 1.8989185 1.9197895 1.9316414 1.9487839 1.9695080 1.9845297 1.9922205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1367 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1367 128 allocate hpanel 1.3 MB dimensions 1367 128 allocate spanelus 1.3 MB dimensions 1367 128 allocate slen 1.3 MB dimensions 1367 128 allocate x2 1.3 MB dimensions 1367 128 allocate legendre 17.4 MB dimensions 1367 13 128 allocate al,bl (row) 0.5 MB dimensions 1367 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1367 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1367 4 allocate phsc 0.0 MB dimensions 1367 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6082.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5940.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2769.103 Mflops Seclr4(Backtransform (CPU)) : 0.040 1681.820 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.36364 0.83333 97 MATRIX SIZE 1367 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3813388 -3.3812081 -3.3809445 -3.3807290 -3.3789335 -3.3783816 -3.3754447 -3.3752441 -3.3719963 -3.3717556 -3.3713572 -3.3711351 -2.0354057 -2.0353172 -2.0352993 -2.0352658 -2.0352349 -2.0351974 -2.0351673 -2.0351493 -2.0351358 -2.0350680 -2.0350291 -2.0349921 -2.0343523 -2.0343135 -2.0343027 -2.0342943 -2.0341012 -2.0340663 -2.0340406 -2.0339981 -1.4857309 -1.4817628 -0.4311656 -0.4171346 -0.4165941 -0.4114689 -0.3963244 -0.3946203 -0.2901500 -0.2531081 -0.2270987 -0.2184538 0.1783576 0.2013596 0.2067241 0.2541730 0.2794074 0.2921715 0.2926771 0.3003252 0.3215367 0.3226293 0.3401791 0.3450847 0.3549466 0.3647038 0.3965335 0.4055480 0.4191375 0.4282856 0.4337790 0.4371333 0.4516200 0.4536653 0.4541940 0.4568877 0.5294526 0.5371652 0.5409153 0.5760166 0.5810255 0.5907845 0.6026762 0.6585176 0.7519086 0.7782037 0.7968681 0.8200262 0.8421143 0.8441208 0.8576360 0.8770841 0.8783276 0.8934924 0.9236119 0.9457888 0.9830296 0.9917875 1.0577370 1.0604785 1.0775237 1.1040513 1.1043656 1.1224206 1.1349032 1.1435006 1.1568937 1.1571480 1.1650308 1.1727480 1.1764830 1.1768415 1.2035125 1.2171650 1.2269368 1.2436490 1.2509177 1.2509787 1.2836515 1.3049198 1.3061821 1.3165725 1.3225284 1.3384900 1.3418536 1.3977838 1.3991173 1.4039833 1.4339830 1.4705544 1.5739422 1.6099607 1.6792290 1.7117408 1.7159458 1.7235998 1.7262545 1.7296892 1.7644046 1.7715434 1.7920338 1.8003026 1.8433178 1.8693359 1.8756167 1.8898549 1.9186534 1.9564672 1.9764544 1.9772589 1.9907431 1.9971863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1367 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1367 128 allocate hpanel 1.3 MB dimensions 1367 128 allocate spanelus 1.3 MB dimensions 1367 128 allocate slen 1.3 MB dimensions 1367 128 allocate x2 1.3 MB dimensions 1367 128 allocate legendre 17.4 MB dimensions 1367 13 128 allocate al,bl (row) 0.5 MB dimensions 1367 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1367 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1367 4 allocate phsc 0.0 MB dimensions 1367 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6082.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5805.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2746.772 Mflops Seclr4(Backtransform (CPU)) : 0.040 1658.461 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.16667 0.45455 0.00000 98 MATRIX SIZE 1367 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3807360 -3.3806491 -3.3805100 -3.3799918 -3.3796882 -3.3791852 -3.3757583 -3.3756873 -3.3718847 -3.3718026 -3.3713169 -3.3712408 -2.0353834 -2.0353689 -2.0353040 -2.0353027 -2.0352248 -2.0352208 -2.0351608 -2.0351317 -2.0351156 -2.0350689 -2.0350499 -2.0350109 -2.0343311 -2.0343015 -2.0342838 -2.0342760 -2.0341036 -2.0340808 -2.0340367 -2.0340186 -1.4842955 -1.4831174 -0.4425826 -0.4383269 -0.4037275 -0.3985105 -0.3958600 -0.3894153 -0.2704400 -0.2577826 -0.2329415 -0.2289769 0.1887304 0.2009006 0.2292033 0.2534092 0.2667845 0.2823803 0.3019436 0.3027635 0.3100333 0.3119829 0.3390373 0.3436557 0.3596908 0.3659612 0.4026622 0.4136733 0.4206922 0.4302268 0.4307515 0.4362612 0.4390702 0.4413734 0.4487709 0.4499798 0.5363785 0.5414923 0.5513268 0.5558568 0.6000502 0.6098016 0.6243857 0.6449617 0.7513701 0.7532980 0.8198624 0.8337746 0.8511615 0.8591480 0.8720854 0.8806957 0.8907197 0.8980457 0.9216346 0.9225808 0.9744669 1.0028355 1.0064431 1.0186524 1.0646373 1.0867584 1.0928922 1.0982446 1.1313312 1.1371976 1.1409995 1.1459105 1.1628939 1.1657088 1.1751901 1.1866586 1.1985410 1.2152889 1.2455387 1.2535650 1.2538593 1.2623367 1.2628288 1.2943910 1.3047210 1.3139294 1.3307805 1.3369799 1.3886693 1.3941483 1.4137228 1.4178007 1.4476064 1.4532272 1.6189214 1.6443705 1.6542762 1.6710978 1.6837079 1.6923140 1.7571468 1.7729478 1.7817071 1.7823126 1.8261103 1.8266543 1.8315311 1.8515984 1.8691456 1.8834013 1.8862395 1.9172592 1.9473193 1.9873469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1375 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1375 128 allocate hpanel 1.3 MB dimensions 1375 128 allocate spanelus 1.3 MB dimensions 1375 128 allocate slen 1.3 MB dimensions 1375 128 allocate x2 1.3 MB dimensions 1375 128 allocate legendre 17.5 MB dimensions 1375 13 128 allocate al,bl (row) 0.5 MB dimensions 1375 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1375 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1375 4 allocate phsc 0.0 MB dimensions 1375 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6189.546 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5908.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2750.909 Mflops Seclr4(Backtransform (CPU)) : 0.040 1701.562 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.25000 0.45455 0.08333 99 MATRIX SIZE 1375 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3804685 -3.3802821 -3.3802007 -3.3800268 -3.3796481 -3.3792256 -3.3762094 -3.3761372 -3.3718478 -3.3717663 -3.3713543 -3.3712771 -2.0353942 -2.0353783 -2.0353228 -2.0353196 -2.0352271 -2.0352147 -2.0351531 -2.0351462 -2.0351029 -2.0350768 -2.0350344 -2.0350339 -2.0343358 -2.0343340 -2.0343219 -2.0343189 -2.0340918 -2.0340902 -2.0340302 -2.0340227 -1.4841552 -1.4831929 -0.4505585 -0.4472681 -0.4019854 -0.3976849 -0.3873327 -0.3818367 -0.2636167 -0.2520564 -0.2399244 -0.2356599 0.1903635 0.2012064 0.2330911 0.2527654 0.2733587 0.2869177 0.2982334 0.3039833 0.3058800 0.3099574 0.3336154 0.3355942 0.3671543 0.3731638 0.4000159 0.4110384 0.4229792 0.4313713 0.4318356 0.4335199 0.4353752 0.4390826 0.4419635 0.4423427 0.5296678 0.5314977 0.5697875 0.5766783 0.6025954 0.6134360 0.6239922 0.6407463 0.7380719 0.7413054 0.8191441 0.8258577 0.8590574 0.8742252 0.8863874 0.8943620 0.9040314 0.9154609 0.9409996 0.9471569 0.9814701 0.9864973 0.9977170 1.0082809 1.0281104 1.0475708 1.0659767 1.1016408 1.1171405 1.1250268 1.1350543 1.1456003 1.1513927 1.1730536 1.1774511 1.1802049 1.1824313 1.1996969 1.2486031 1.2514931 1.2562707 1.2597944 1.2670215 1.2842077 1.2968940 1.3142228 1.3231795 1.3652048 1.3939152 1.4329958 1.4418403 1.4535214 1.4700671 1.4757484 1.6265308 1.6310452 1.6312181 1.6638550 1.6757976 1.6850103 1.7305342 1.7499427 1.7641997 1.7669296 1.8040650 1.8165962 1.8195019 1.8452959 1.8727076 1.8997359 1.9087233 1.9383779 1.9490083 1.9523564 1.9733563 1.9997416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6149.121 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6149.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2799.600 Mflops Seclr4(Backtransform (CPU)) : 0.040 1682.381 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.45455 0.16667 100 MATRIX SIZE 1372 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3804162 -3.3800894 -3.3796933 -3.3796003 -3.3795976 -3.3792725 -3.3767951 -3.3767209 -3.3718043 -3.3717242 -3.3713978 -3.3713198 -2.0354069 -2.0353849 -2.0353452 -2.0353388 -2.0352198 -2.0352076 -2.0351585 -2.0351457 -2.0350929 -2.0350683 -2.0350451 -2.0350389 -2.0343275 -2.0343266 -2.0342825 -2.0342763 -2.0341102 -2.0340956 -2.0340384 -2.0340343 -1.4839816 -1.4833008 -0.4564945 -0.4543042 -0.4001925 -0.3971627 -0.3805473 -0.3765400 -0.2571337 -0.2519949 -0.2409565 -0.2406538 0.1907863 0.1986046 0.2332177 0.2469172 0.2850004 0.2946427 0.2971287 0.3042156 0.3067604 0.3087099 0.3265341 0.3265873 0.3759931 0.3820764 0.3990724 0.4105464 0.4240232 0.4269895 0.4282050 0.4303788 0.4308419 0.4329996 0.4376520 0.4397998 0.5303824 0.5313904 0.5919232 0.5973083 0.6043598 0.6159808 0.6234239 0.6357349 0.7207437 0.7281017 0.8125502 0.8159870 0.8550610 0.8753954 0.8859155 0.8911284 0.9150977 0.9296427 0.9465804 0.9539621 0.9777289 0.9914557 1.0218207 1.0320224 1.0411357 1.0412490 1.0497269 1.0714047 1.0947782 1.1099128 1.1383568 1.1433786 1.1542455 1.1635391 1.1794565 1.1804622 1.1817516 1.1840459 1.2404543 1.2423304 1.2592901 1.2616034 1.2673415 1.2766611 1.2856102 1.2994987 1.3580372 1.3813671 1.3905715 1.4304764 1.4615560 1.4716898 1.5084549 1.5334017 1.5970883 1.6076194 1.6181229 1.6251489 1.6638930 1.6863363 1.7044972 1.7232954 1.7292921 1.7626261 1.7896061 1.7923297 1.7996488 1.8153857 1.8832175 1.8962817 1.9377000 1.9561533 1.9628005 1.9788757 1.9888222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1365 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1365 128 allocate hpanel 1.3 MB dimensions 1365 128 allocate spanelus 1.3 MB dimensions 1365 128 allocate slen 1.3 MB dimensions 1365 128 allocate x2 1.3 MB dimensions 1365 128 allocate legendre 17.3 MB dimensions 1365 13 128 allocate al,bl (row) 0.5 MB dimensions 1365 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1365 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1365 4 allocate phsc 0.0 MB dimensions 1365 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5651.782 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5914.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2734.733 Mflops Seclr4(Backtransform (CPU)) : 0.040 1653.612 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.41667 0.45455 0.25000 101 MATRIX SIZE 1365 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3803627 -3.3801404 -3.3795483 -3.3793327 -3.3790003 -3.3789228 -3.3774713 -3.3773941 -3.3717649 -3.3716856 -3.3714359 -3.3713575 -2.0353820 -2.0353798 -2.0353577 -2.0353525 -2.0352073 -2.0351914 -2.0351562 -2.0351298 -2.0350822 -2.0350499 -2.0350480 -2.0350448 -2.0343098 -2.0343032 -2.0342890 -2.0342811 -2.0341002 -2.0340998 -2.0340356 -2.0340263 -1.4837933 -1.4834404 -0.4598915 -0.4588722 -0.3986746 -0.3972771 -0.3759294 -0.3738223 -0.2579352 -0.2568980 -0.2391414 -0.2348224 0.1897863 0.1937405 0.2309850 0.2395834 0.2969064 0.2989020 0.3030778 0.3057651 0.3079102 0.3105433 0.3182956 0.3190533 0.3855616 0.3925365 0.3983643 0.4114299 0.4184234 0.4196171 0.4216462 0.4217815 0.4279123 0.4322923 0.4392131 0.4394173 0.5391212 0.5438151 0.5941818 0.6003329 0.6170977 0.6235155 0.6283839 0.6354564 0.7046151 0.7132590 0.7964830 0.8047521 0.8503766 0.8602476 0.8722227 0.8884686 0.9201449 0.9355232 0.9528165 0.9528276 0.9657279 0.9786230 1.0372435 1.0568218 1.0571254 1.0646432 1.0668466 1.0759346 1.1065354 1.1073654 1.1346477 1.1467472 1.1512567 1.1573911 1.1731780 1.1848264 1.1857453 1.1874091 1.2274586 1.2335776 1.2615996 1.2625751 1.2689392 1.2745470 1.2825684 1.2890016 1.3611345 1.3698337 1.3917444 1.4125025 1.4688728 1.5158701 1.5485432 1.5586286 1.5641113 1.5674654 1.6035952 1.6053786 1.6335764 1.6713135 1.6776839 1.6847378 1.6948241 1.7195479 1.7903581 1.8143411 1.8312554 1.8434796 1.8836157 1.8948876 1.9325761 1.9555846 1.9778930 1.9855165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6108.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5966.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2736.775 Mflops Seclr4(Backtransform (CPU)) : 0.040 1675.031 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.50000 0.45455 0.33333 102 MATRIX SIZE 1369 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3803356 -3.3801679 -3.3795223 -3.3793552 -3.3784332 -3.3783547 -3.3780406 -3.3779614 -3.3717482 -3.3716691 -3.3714531 -3.3713740 -2.0353862 -2.0353633 -2.0353506 -2.0353495 -2.0352090 -2.0351848 -2.0351666 -2.0351523 -2.0350715 -2.0350685 -2.0350641 -2.0350505 -2.0343098 -2.0343088 -2.0342970 -2.0342841 -2.0341004 -2.0340963 -2.0340320 -2.0340215 -1.4836078 -1.4836070 -0.4607117 -0.4605323 -0.3982428 -0.3977572 -0.3736545 -0.3736532 -0.2621427 -0.2595830 -0.2342250 -0.2307324 0.1898128 0.1901908 0.2292041 0.2324841 0.3029714 0.3046833 0.3056642 0.3088150 0.3100730 0.3106760 0.3130905 0.3143395 0.3935682 0.3942525 0.4038392 0.4043731 0.4151893 0.4165547 0.4177371 0.4188148 0.4290668 0.4305926 0.4385660 0.4411380 0.5535422 0.5636507 0.5917456 0.5955020 0.6015201 0.6088298 0.6452295 0.6520786 0.6975445 0.7047690 0.7864225 0.7908447 0.8381653 0.8434757 0.8834571 0.8895926 0.9125889 0.9194040 0.9544453 0.9580298 0.9657959 0.9668717 1.0521399 1.0552967 1.0581296 1.0691397 1.0902916 1.0998888 1.1152944 1.1272870 1.1460361 1.1521139 1.1551505 1.1554017 1.1862283 1.1862964 1.1881209 1.1930760 1.2254676 1.2293273 1.2642944 1.2658833 1.2708684 1.2738485 1.2882080 1.2892537 1.3219696 1.3385510 1.3891598 1.3976846 1.5117539 1.5134863 1.5250988 1.5311681 1.5556264 1.5707991 1.5938415 1.6038411 1.6061918 1.6274309 1.6780631 1.6827817 1.6906130 1.7224746 1.7875781 1.8054641 1.8729636 1.8923937 1.8963179 1.9055959 1.9445022 1.9515597 1.9750779 1.9776022 1.9986829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1362 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1362 128 allocate hpanel 1.3 MB dimensions 1362 128 allocate spanelus 1.3 MB dimensions 1362 128 allocate slen 1.3 MB dimensions 1362 128 allocate x2 1.3 MB dimensions 1362 128 allocate legendre 17.3 MB dimensions 1362 13 128 allocate al,bl (row) 0.5 MB dimensions 1362 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1362 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1362 4 allocate phsc 0.0 MB dimensions 1362 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6015.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5742.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2631.844 Mflops Seclr4(Backtransform (CPU)) : 0.040 1657.946 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.58333 0.45455 0.41667 103 MATRIX SIZE 1362 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3803628 -3.3801402 -3.3795473 -3.3793329 -3.3790000 -3.3789227 -3.3774705 -3.3773942 -3.3717649 -3.3716853 -3.3714358 -3.3713567 -2.0353958 -2.0353782 -2.0353352 -2.0353210 -2.0352000 -2.0351800 -2.0351576 -2.0351453 -2.0350676 -2.0350548 -2.0350512 -2.0350433 -2.0343080 -2.0343031 -2.0342926 -2.0342795 -2.0340965 -2.0340962 -2.0340222 -2.0340199 -1.4837911 -1.4834398 -0.4597631 -0.4583971 -0.3999868 -0.3976125 -0.3759258 -0.3738187 -0.2638507 -0.2603949 -0.2316820 -0.2297354 0.1911714 0.1939189 0.2259232 0.2281500 0.3007869 0.3048040 0.3083957 0.3084654 0.3097310 0.3105455 0.3150276 0.3151498 0.3848112 0.3924323 0.3981116 0.4109121 0.4176934 0.4202101 0.4212870 0.4225020 0.4283264 0.4302019 0.4389585 0.4433246 0.5644533 0.5748360 0.5779137 0.5837466 0.5958990 0.6056644 0.6337820 0.6544809 0.7013440 0.7060124 0.7851305 0.8099229 0.8377284 0.8399508 0.8705566 0.8801342 0.9092963 0.9346808 0.9448562 0.9470602 0.9602487 0.9720143 1.0491616 1.0517574 1.0732767 1.0743035 1.1109419 1.1191882 1.1295787 1.1413644 1.1500760 1.1501432 1.1554489 1.1565493 1.1846790 1.1852839 1.1890225 1.1944974 1.2092244 1.2244074 1.2615246 1.2646996 1.2695655 1.2735575 1.2851612 1.2974120 1.3273494 1.3581328 1.3827323 1.3841539 1.4628255 1.5052137 1.5091421 1.5284761 1.5415153 1.5640427 1.5779989 1.5955888 1.6159591 1.6642532 1.6759781 1.6863005 1.7172489 1.7676255 1.7932100 1.7949414 1.8763599 1.8969715 1.8986314 1.9295768 1.9365509 1.9475181 1.9542699 1.9815262 1.9917835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1371 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1371 128 allocate hpanel 1.3 MB dimensions 1371 128 allocate spanelus 1.3 MB dimensions 1371 128 allocate slen 1.3 MB dimensions 1371 128 allocate x2 1.3 MB dimensions 1371 128 allocate legendre 17.4 MB dimensions 1371 13 128 allocate al,bl (row) 0.5 MB dimensions 1371 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1371 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1371 4 allocate phsc 0.0 MB dimensions 1371 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5726.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5992.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2726.971 Mflops Seclr4(Backtransform (CPU)) : 0.040 1679.929 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.66667 0.45455 0.50000 104 MATRIX SIZE 1371 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3804159 -3.3800888 -3.3796923 -3.3795991 -3.3795975 -3.3792727 -3.3767957 -3.3767205 -3.3718053 -3.3717241 -3.3713973 -3.3713189 -2.0354092 -2.0353986 -2.0353325 -2.0353225 -2.0352112 -2.0351867 -2.0351568 -2.0351557 -2.0350902 -2.0350620 -2.0350432 -2.0350412 -2.0343270 -2.0343028 -2.0342879 -2.0342786 -2.0341028 -2.0341011 -2.0340413 -2.0340309 -1.4839786 -1.4832991 -0.4561325 -0.4536358 -0.4021237 -0.3981305 -0.3805206 -0.3765161 -0.2644002 -0.2592426 -0.2317927 -0.2305486 0.1958140 0.2015814 0.2214750 0.2284996 0.2969769 0.3001857 0.3004314 0.3052273 0.3088625 0.3131924 0.3205113 0.3224374 0.3754851 0.3822978 0.3977737 0.4090406 0.4237338 0.4262695 0.4277970 0.4288535 0.4315232 0.4331832 0.4400548 0.4454850 0.5523473 0.5572890 0.5731130 0.5815843 0.6020987 0.6066137 0.6197758 0.6404575 0.7123584 0.7154647 0.8031334 0.8301224 0.8517548 0.8564951 0.8574669 0.8623328 0.9033847 0.9185802 0.9432813 0.9547770 0.9731297 0.9852872 1.0302890 1.0383506 1.0949278 1.1010856 1.1067318 1.1152311 1.1196564 1.1276602 1.1438606 1.1490038 1.1610321 1.1692002 1.1797334 1.1807549 1.1853020 1.1868298 1.2090498 1.2155930 1.2560605 1.2573568 1.2687153 1.2719519 1.3029907 1.3031730 1.3526794 1.3669185 1.3922022 1.3986132 1.4200396 1.4650954 1.4867489 1.5058407 1.5389635 1.5729919 1.5912141 1.5965184 1.6691474 1.6806959 1.7062705 1.7296670 1.7498176 1.7630701 1.7840294 1.8361656 1.8575334 1.8715879 1.8850785 1.9022085 1.9238431 1.9401915 1.9494994 1.9852369 1.9975082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6108.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5966.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2758.846 Mflops Seclr4(Backtransform (CPU)) : 0.040 1686.745 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.75000 0.45455 0.58333 105 MATRIX SIZE 1369 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3804673 -3.3802806 -3.3802003 -3.3800263 -3.3796481 -3.3792247 -3.3762091 -3.3761366 -3.3718483 -3.3717658 -3.3713537 -3.3712766 -2.0354062 -2.0353961 -2.0353146 -2.0353132 -2.0352016 -2.0351910 -2.0351588 -2.0351173 -2.0351167 -2.0350533 -2.0350421 -2.0350044 -2.0343181 -2.0343091 -2.0343055 -2.0343021 -2.0341120 -2.0340848 -2.0340417 -2.0340298 -1.4841518 -1.4831907 -0.4500954 -0.4465707 -0.4041255 -0.3989626 -0.3872615 -0.3817632 -0.2661848 -0.2582580 -0.2320932 -0.2302660 0.1976798 0.2066032 0.2228570 0.2339767 0.2879093 0.2925499 0.2955708 0.3017929 0.3077418 0.3150947 0.3283580 0.3310766 0.3670186 0.3736746 0.3980139 0.4090066 0.4211299 0.4294236 0.4314243 0.4355520 0.4393652 0.4419260 0.4423613 0.4465148 0.5394929 0.5462846 0.5636918 0.5709868 0.5971018 0.6103033 0.6152765 0.6321555 0.7270972 0.7308760 0.8189428 0.8330269 0.8406253 0.8508542 0.8694019 0.8918753 0.8983739 0.9024681 0.9524355 0.9563033 0.9901668 0.9920314 1.0208367 1.0418049 1.0666708 1.0676419 1.0875449 1.1210112 1.1282339 1.1340132 1.1358736 1.1478437 1.1689366 1.1716115 1.1759144 1.1785149 1.1881374 1.1979158 1.2311537 1.2322966 1.2542705 1.2549039 1.2672027 1.2762746 1.3018947 1.3144791 1.3360278 1.3567286 1.4057018 1.4152446 1.4219827 1.4233384 1.4424323 1.4705035 1.5664901 1.5795073 1.6317297 1.6476203 1.6947665 1.7112839 1.7330367 1.7382346 1.7611186 1.7869290 1.7986735 1.8335624 1.8366243 1.8617272 1.8809511 1.8812096 1.9127080 1.9388656 1.9594099 1.9600800 1.9684337 1.9823752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6122.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6122.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2787.375 Mflops Seclr4(Backtransform (CPU)) : 0.040 1689.210 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.83333 0.45455 0.66667 106 MATRIX SIZE 1370 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3807366 -3.3806489 -3.3805094 -3.3799904 -3.3796877 -3.3791857 -3.3757583 -3.3756880 -3.3718846 -3.3718027 -3.3713170 -3.3712399 -2.0354110 -2.0353940 -2.0353012 -2.0352932 -2.0352335 -2.0352030 -2.0351455 -2.0351438 -2.0351024 -2.0350600 -2.0350365 -2.0350057 -2.0343240 -2.0343092 -2.0342874 -2.0342730 -2.0340972 -2.0340946 -2.0340386 -2.0340312 -1.4842926 -1.4831154 -0.4421633 -0.4377758 -0.4055519 -0.3997496 -0.3957095 -0.3892946 -0.2699618 -0.2595376 -0.2301116 -0.2275606 0.1945785 0.2056306 0.2268712 0.2438184 0.2750995 0.2838322 0.2971467 0.3039555 0.3066282 0.3156996 0.3354007 0.3396315 0.3599790 0.3666844 0.4007519 0.4117055 0.4180760 0.4284540 0.4362618 0.4373843 0.4414719 0.4451610 0.4483932 0.4498419 0.5366820 0.5457769 0.5508176 0.5561293 0.5988393 0.6102559 0.6114461 0.6287984 0.7429258 0.7495085 0.8199520 0.8275371 0.8337496 0.8460673 0.8609219 0.8872350 0.9049516 0.9242202 0.9507816 0.9553259 0.9664981 0.9811859 1.0268604 1.0521045 1.0651388 1.0840759 1.0840923 1.1113099 1.1235232 1.1400502 1.1474255 1.1534927 1.1638656 1.1697117 1.1778563 1.1793178 1.2033692 1.2136599 1.2453683 1.2486498 1.2487149 1.2563265 1.2563766 1.2797119 1.2905086 1.3040277 1.3436220 1.3622322 1.3891744 1.3980646 1.4006448 1.4202811 1.4233389 1.4439760 1.5973892 1.6068263 1.6629383 1.6771290 1.6942234 1.7085931 1.7492941 1.7670104 1.7927104 1.7945215 1.8084502 1.8307953 1.8345474 1.8374796 1.8609355 1.8766332 1.9106317 1.9157338 1.9499373 1.9506393 1.9812851 1.9964499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1375 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1375 128 allocate hpanel 1.3 MB dimensions 1375 128 allocate spanelus 1.3 MB dimensions 1375 128 allocate slen 1.3 MB dimensions 1375 128 allocate x2 1.3 MB dimensions 1375 128 allocate legendre 17.5 MB dimensions 1375 13 128 allocate al,bl (row) 0.5 MB dimensions 1375 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1375 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1375 4 allocate phsc 0.0 MB dimensions 1375 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6189.546 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5908.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2750.909 Mflops Seclr4(Backtransform (CPU)) : 0.040 1701.562 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.45455 0.75000 107 MATRIX SIZE 1375 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3810242 -3.3809346 -3.3805373 -3.3799649 -3.3797139 -3.3791603 -3.3754755 -3.3754060 -3.3719091 -3.3718266 -3.3712929 -3.3712166 -2.0353936 -2.0353673 -2.0352829 -2.0352741 -2.0352475 -2.0352290 -2.0351586 -2.0351485 -2.0351345 -2.0350924 -2.0350517 -2.0350176 -2.0343518 -2.0343379 -2.0343000 -2.0342951 -2.0340957 -2.0340840 -2.0340377 -2.0340267 -1.4843849 -1.4830719 -0.4334471 -0.4284849 -0.4061627 -0.4050426 -0.3999461 -0.3980107 -0.2738562 -0.2619709 -0.2270045 -0.2242005 0.1905913 0.2024815 0.2266451 0.2505991 0.2657218 0.2795818 0.3009287 0.3060037 0.3094674 0.3154204 0.3402035 0.3460675 0.3550929 0.3617196 0.4054416 0.4158286 0.4165617 0.4269305 0.4338591 0.4396548 0.4441132 0.4455174 0.4505984 0.4516177 0.5380575 0.5421007 0.5469860 0.5568984 0.5965748 0.6040204 0.6112770 0.6336910 0.7607749 0.7683085 0.8032251 0.8199786 0.8261919 0.8443148 0.8709215 0.8779192 0.8903993 0.9090705 0.9115210 0.9226648 0.9893346 1.0213033 1.0413269 1.0623636 1.0640619 1.0969628 1.1097622 1.1210877 1.1263114 1.1325215 1.1360351 1.1611971 1.1693437 1.1732596 1.1801927 1.1866819 1.2112054 1.2154616 1.2315500 1.2410550 1.2531577 1.2559561 1.2679545 1.2797083 1.2980312 1.3123051 1.3293427 1.3515526 1.3603973 1.3915418 1.3952342 1.3981579 1.4176892 1.4450978 1.6256177 1.6312365 1.6539657 1.6662319 1.7091376 1.7183912 1.7507179 1.7569778 1.7796657 1.7858172 1.8079197 1.8243037 1.8455261 1.8564164 1.8775339 1.8959912 1.9080977 1.9304487 1.9506144 1.9608259 1.9851932 1.9979632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5789.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6354.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2778.971 Mflops Seclr4(Backtransform (CPU)) : 0.040 1704.038 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.45455 0.83333 108 MATRIX SIZE 1376 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3811214 -3.3810317 -3.3805471 -3.3799561 -3.3797228 -3.3791516 -3.3753792 -3.3753108 -3.3719177 -3.3718353 -3.3712843 -3.3712084 -2.0353933 -2.0353524 -2.0352708 -2.0352672 -2.0352623 -2.0352402 -2.0351542 -2.0351483 -2.0351434 -2.0351066 -2.0350522 -2.0350378 -2.0343419 -2.0343236 -2.0343100 -2.0343070 -2.0341010 -2.0340899 -2.0340381 -2.0340344 -1.4844176 -1.4830581 -0.4282503 -0.4231734 -0.4104750 -0.4059351 -0.4033497 -0.3998621 -0.2758226 -0.2631974 -0.2255871 -0.2225931 0.1879257 0.2000654 0.2246644 0.2512528 0.2633824 0.2788875 0.3026759 0.3068023 0.3141882 0.3145530 0.3424472 0.3490407 0.3532332 0.3595468 0.4078316 0.4160982 0.4192736 0.4267975 0.4313376 0.4408593 0.4440186 0.4469392 0.4503799 0.4503953 0.5375392 0.5381928 0.5500690 0.5642083 0.5925961 0.5952090 0.6182986 0.6423978 0.7778605 0.7824368 0.7849742 0.8166886 0.8221431 0.8420655 0.8689342 0.8716047 0.8810001 0.8825846 0.9028060 0.9117884 0.9987781 1.0370861 1.0485188 1.0685150 1.0834389 1.0863446 1.1041492 1.1074429 1.1269671 1.1600278 1.1606144 1.1641584 1.1681285 1.1717445 1.1839200 1.1874893 1.1910660 1.2137781 1.2337813 1.2345715 1.2564418 1.2573833 1.2760203 1.2896311 1.3100537 1.3113725 1.3210790 1.3351130 1.3536245 1.3851821 1.3943002 1.3974434 1.4099497 1.4371728 1.6154045 1.6405602 1.6617381 1.6762966 1.7099400 1.7115027 1.7439328 1.7479700 1.7673648 1.8058425 1.8063060 1.8311465 1.8414836 1.8600276 1.8833892 1.8892891 1.9227788 1.9574875 1.9682077 1.9797037 1.9922803 1.9963240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1371 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1371 128 allocate hpanel 1.3 MB dimensions 1371 128 allocate spanelus 1.3 MB dimensions 1371 128 allocate slen 1.3 MB dimensions 1371 128 allocate x2 1.3 MB dimensions 1371 128 allocate legendre 17.4 MB dimensions 1371 13 128 allocate al,bl (row) 0.5 MB dimensions 1371 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1371 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1371 4 allocate phsc 0.0 MB dimensions 1371 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6135.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5856.790 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2726.971 Mflops Seclr4(Backtransform (CPU)) : 0.040 1691.677 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.00000 0.00000 109 MATRIX SIZE 1371 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3828912 -3.3825323 -3.3799422 -3.3793498 -3.3771447 -3.3770192 -3.3768503 -3.3764968 -3.3720479 -3.3716326 -3.3714808 -3.3710832 -2.0354201 -2.0353467 -2.0353140 -2.0352892 -2.0352526 -2.0352075 -2.0351345 -2.0351132 -2.0350904 -2.0350693 -2.0350141 -2.0349626 -2.0343572 -2.0343248 -2.0342950 -2.0342619 -2.0341614 -2.0340789 -2.0340613 -2.0340061 -1.4861405 -1.4813585 -0.4299663 -0.4195429 -0.4136196 -0.4129870 -0.3957268 -0.3941083 -0.2965358 -0.2507984 -0.2272900 -0.2161542 0.1968134 0.2040374 0.2177408 0.2547988 0.2888349 0.2896124 0.2897183 0.2975588 0.2995559 0.3242053 0.3292855 0.3425846 0.3571939 0.3748288 0.3783156 0.3994585 0.4303721 0.4342411 0.4360027 0.4489091 0.4507250 0.4547683 0.4567748 0.4620481 0.4970144 0.5014970 0.5356867 0.5468028 0.5783270 0.5791096 0.6042304 0.6702653 0.7479842 0.7842573 0.8002769 0.8355498 0.8651180 0.8727948 0.8942092 0.9217668 0.9314529 0.9577425 0.9689580 0.9719188 0.9850258 0.9853609 1.0000431 1.0512868 1.0556216 1.0565082 1.0655135 1.0992872 1.1048566 1.1129933 1.1279404 1.1487818 1.1542335 1.1589993 1.1636375 1.1689777 1.1690895 1.1916573 1.2186127 1.2297921 1.2477962 1.2496898 1.2592542 1.2775978 1.2957845 1.2992655 1.3275482 1.3611393 1.3882409 1.4612005 1.4747352 1.4809848 1.5581455 1.5671551 1.5712007 1.6073269 1.6312984 1.6883329 1.6984759 1.7089960 1.7146283 1.7291335 1.7450974 1.7529497 1.7559461 1.7694736 1.7707190 1.7812431 1.8619175 1.8733505 1.8857503 1.8989744 1.9133201 1.9326838 1.9862949 1.9971600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6203.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6354.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2735.208 Mflops Seclr4(Backtransform (CPU)) : 0.040 1680.371 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.41667 0.00000 0.08333 110 MATRIX SIZE 1376 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3828296 -3.3825948 -3.3792548 -3.3786794 -3.3777032 -3.3771638 -3.3771017 -3.3768923 -3.3720053 -3.3716738 -3.3714463 -3.3711202 -2.0354082 -2.0353712 -2.0353084 -2.0352957 -2.0352918 -2.0352028 -2.0351309 -2.0351236 -2.0350919 -2.0350785 -2.0350591 -2.0349609 -2.0343373 -2.0343303 -2.0342933 -2.0342806 -2.0341751 -2.0340768 -2.0340731 -2.0340172 -1.4849775 -1.4824969 -0.4272958 -0.4204889 -0.4136437 -0.4081649 -0.4019029 -0.4003730 -0.2822442 -0.2589106 -0.2243929 -0.2207393 0.2027463 0.2089664 0.2357940 0.2580677 0.2626363 0.2780579 0.2962797 0.2982487 0.3053934 0.3158465 0.3248967 0.3490361 0.3534886 0.3668643 0.3892257 0.4071098 0.4238387 0.4305014 0.4390709 0.4495585 0.4496908 0.4497415 0.4500846 0.4589262 0.5156144 0.5212653 0.5373342 0.5466278 0.5703967 0.5946674 0.6002283 0.6555248 0.7542464 0.7730474 0.7907936 0.7981052 0.8517348 0.8774196 0.8816507 0.9258622 0.9264790 0.9562094 0.9805156 0.9818069 0.9839814 1.0212650 1.0244030 1.0309383 1.0534864 1.0624427 1.0734169 1.0805168 1.1132445 1.1235690 1.1390672 1.1496436 1.1558991 1.1649633 1.1649783 1.1666944 1.1775383 1.2007073 1.2364156 1.2367296 1.2457155 1.2545297 1.2559006 1.2759163 1.2840469 1.3031548 1.3054523 1.3227764 1.3879159 1.4278442 1.4471383 1.4595058 1.5322269 1.5636004 1.6048838 1.6214920 1.6319897 1.6815045 1.6828742 1.7138445 1.7149868 1.7459767 1.7462978 1.7464837 1.7481233 1.7663283 1.8074482 1.8330665 1.8581983 1.8640602 1.8723105 1.8853690 1.8988351 1.9944575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6257.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6257.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2737.575 Mflops Seclr4(Backtransform (CPU)) : 0.030 2269.410 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.50000 0.00000 0.16667 111 MATRIX SIZE 1380 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3827970 -3.3826292 -3.3786752 -3.3782817 -3.3781173 -3.3777236 -3.3770815 -3.3769132 -3.3719872 -3.3716921 -3.3714309 -3.3711357 -2.0353939 -2.0353928 -2.0353098 -2.0352913 -2.0352830 -2.0352374 -2.0351371 -2.0351241 -2.0351199 -2.0350921 -2.0350266 -2.0350032 -2.0343347 -2.0343123 -2.0343074 -2.0342903 -2.0341830 -2.0340859 -2.0340697 -2.0340240 -1.4837366 -1.4837270 -0.4259859 -0.4229805 -0.4090950 -0.4071619 -0.4069422 -0.4028349 -0.2692273 -0.2653632 -0.2242735 -0.2239936 0.1934926 0.2170470 0.2379384 0.2555645 0.2641246 0.2708301 0.2951234 0.3061123 0.3084267 0.3113809 0.3294518 0.3461535 0.3561248 0.3587421 0.4037964 0.4140839 0.4155626 0.4214886 0.4383941 0.4439363 0.4440755 0.4484983 0.4490884 0.4664847 0.5366003 0.5377489 0.5441170 0.5470035 0.5579302 0.5934145 0.6249730 0.6315097 0.7323057 0.7621261 0.7801576 0.7995868 0.8304055 0.8758694 0.8867570 0.8946500 0.8986128 0.9538669 0.9705137 0.9806258 1.0168674 1.0209358 1.0295548 1.0464350 1.0722539 1.0806988 1.0981729 1.1062620 1.1112220 1.1327939 1.1448614 1.1502395 1.1604467 1.1635710 1.1682069 1.1875453 1.1982024 1.2050907 1.2301403 1.2324704 1.2529340 1.2549819 1.2634919 1.2734244 1.2786558 1.2860914 1.3157323 1.3238271 1.3742302 1.3894457 1.4232792 1.4268839 1.4994510 1.5560633 1.6044406 1.6068004 1.6400198 1.6582112 1.6706876 1.7041905 1.7070038 1.7411523 1.7477649 1.7486483 1.7587172 1.7875786 1.8185796 1.8685405 1.8814083 1.8823390 1.9086034 1.9107554 1.9305328 1.9739725 1.9992289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6257.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6257.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2759.131 Mflops Seclr4(Backtransform (CPU)) : 0.040 1713.960 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.58333 0.00000 0.25000 112 MATRIX SIZE 1380 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3828297 -3.3825973 -3.3792537 -3.3786775 -3.3777042 -3.3771639 -3.3771028 -3.3768931 -3.3720055 -3.3716739 -3.3714452 -3.3711197 -2.0354115 -2.0353546 -2.0352981 -2.0352919 -2.0352761 -2.0352727 -2.0351546 -2.0351391 -2.0351204 -2.0350603 -2.0350460 -2.0350062 -2.0343176 -2.0343096 -2.0343005 -2.0342903 -2.0341396 -2.0340882 -2.0340591 -2.0340389 -1.4849656 -1.4825038 -0.4295375 -0.4191430 -0.4142925 -0.4133681 -0.4005226 -0.3978844 -0.2713063 -0.2586753 -0.2262213 -0.2255944 0.1849052 0.2162553 0.2221828 0.2508436 0.2757689 0.2843830 0.2945720 0.2987804 0.3165984 0.3181828 0.3367044 0.3392401 0.3508588 0.3621756 0.4037852 0.4093560 0.4205582 0.4236458 0.4289008 0.4393802 0.4491585 0.4502130 0.4503366 0.4710507 0.5337127 0.5429304 0.5455407 0.5622977 0.5632561 0.5894431 0.5994636 0.6451309 0.7296832 0.7366288 0.7803898 0.8212783 0.8236434 0.8621030 0.8644225 0.8818575 0.9139748 0.9373418 0.9526667 0.9625213 1.0137537 1.0265282 1.0562679 1.0635974 1.0639685 1.0908627 1.1130733 1.1239765 1.1443848 1.1497008 1.1538723 1.1623683 1.1632643 1.1692258 1.1693119 1.1805842 1.1964080 1.2156877 1.2182537 1.2344302 1.2397816 1.2550583 1.2654765 1.2742335 1.3017971 1.3057840 1.3207024 1.3351400 1.3402259 1.3959121 1.4029257 1.4167115 1.4605630 1.5417329 1.5886524 1.6006774 1.6113518 1.6483746 1.6883057 1.7080411 1.7092702 1.7341244 1.7431381 1.7521780 1.7582021 1.8055274 1.8068605 1.8941809 1.9077597 1.9227606 1.9349265 1.9370673 1.9415517 1.9584606 1.9831755 1.9969198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1393 allocate HS 14.8 MB allocate Z 7.4 MB allocate spanel 1.4 MB dimensions 1393 128 allocate hpanel 1.4 MB dimensions 1393 128 allocate spanelus 1.4 MB dimensions 1393 128 allocate slen 1.4 MB dimensions 1393 128 allocate x2 1.4 MB dimensions 1393 128 allocate legendre 17.7 MB dimensions 1393 13 128 allocate al,bl (row) 0.5 MB dimensions 1393 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1393 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1393 4 allocate phsc 0.0 MB dimensions 1393 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6435.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 5876.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 2689.597 Mflops Seclr4(Backtransform (CPU)) : 0.040 1770.660 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.66667 0.00000 0.33333 113 MATRIX SIZE 1393 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3828913 -3.3825364 -3.3799439 -3.3793495 -3.3771460 -3.3770214 -3.3768515 -3.3764971 -3.3720494 -3.3716344 -3.3714813 -3.3710851 -2.0354602 -2.0353474 -2.0353325 -2.0353214 -2.0352978 -2.0352868 -2.0351794 -2.0351421 -2.0351329 -2.0350947 -2.0350199 -2.0349774 -2.0343594 -2.0343245 -2.0343128 -2.0343043 -2.0341393 -2.0341212 -2.0340861 -2.0340528 -1.4861277 -1.4813626 -0.4313856 -0.4243442 -0.4192427 -0.4082098 -0.3941904 -0.3936227 -0.2791295 -0.2504941 -0.2272838 -0.2269565 0.1798198 0.1985301 0.2220860 0.2437332 0.2872982 0.2928055 0.2943038 0.3030250 0.3198949 0.3199755 0.3422337 0.3425451 0.3456341 0.3665844 0.3947396 0.3987246 0.4210271 0.4289598 0.4364633 0.4370209 0.4504228 0.4556353 0.4569409 0.4731693 0.5175360 0.5407690 0.5427013 0.5553550 0.5718351 0.5853382 0.5860824 0.6600520 0.7038191 0.7648712 0.7949671 0.8160673 0.8408826 0.8445232 0.8573232 0.9029483 0.9055557 0.9387029 0.9392906 0.9520982 0.9872850 1.0192245 1.0372865 1.0860158 1.0957404 1.1080424 1.1255471 1.1365565 1.1379478 1.1484438 1.1503173 1.1506712 1.1530242 1.1642947 1.1689826 1.1690089 1.1990452 1.2173006 1.2197733 1.2214004 1.2575848 1.2590782 1.2678783 1.2693629 1.3146178 1.3232629 1.3463466 1.3483360 1.3515101 1.3705912 1.4368785 1.4448138 1.4468854 1.5133513 1.5821584 1.5957221 1.6030839 1.6188451 1.6922833 1.7225725 1.7252867 1.7296628 1.7347745 1.7520980 1.7903737 1.8013274 1.8221721 1.8613435 1.8785461 1.8846595 1.8968754 1.9237896 1.9347639 1.9566001 1.9778125 1.9882052 1.9884936 1.9887928 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1393 allocate HS 14.8 MB allocate Z 7.4 MB allocate spanel 1.4 MB dimensions 1393 128 allocate hpanel 1.4 MB dimensions 1393 128 allocate spanelus 1.4 MB dimensions 1393 128 allocate slen 1.4 MB dimensions 1393 128 allocate x2 1.4 MB dimensions 1393 128 allocate legendre 17.7 MB dimensions 1393 13 128 allocate al,bl (row) 0.5 MB dimensions 1393 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1393 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1393 4 allocate phsc 0.0 MB dimensions 1393 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 6006.768 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 6006.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 2751.191 Mflops Seclr4(Backtransform (CPU)) : 0.040 1758.532 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.75000 0.00000 0.41667 114 MATRIX SIZE 1393 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829511 -3.3824772 -3.3805420 -3.3799330 -3.3771891 -3.3768077 -3.3764277 -3.3759204 -3.3720954 -3.3715882 -3.3715216 -3.3710448 -2.0354897 -2.0353414 -2.0353267 -2.0352921 -2.0352880 -2.0352842 -2.0351900 -2.0351402 -2.0351325 -2.0350966 -2.0349925 -2.0349663 -2.0343751 -2.0343463 -2.0343286 -2.0343195 -2.0341325 -2.0341300 -2.0340899 -2.0340506 -1.4871318 -1.4803888 -0.4319272 -0.4293721 -0.4242139 -0.3997678 -0.3902991 -0.3886380 -0.2905524 -0.2439818 -0.2283450 -0.2258027 0.1766890 0.1853139 0.2118537 0.2488192 0.2870973 0.2878858 0.2979563 0.3180232 0.3206900 0.3225990 0.3366130 0.3519457 0.3541561 0.3684963 0.3879350 0.3927184 0.4160108 0.4306828 0.4373523 0.4447038 0.4517565 0.4633213 0.4656025 0.4778255 0.4980246 0.5190619 0.5367057 0.5427891 0.5720037 0.5800539 0.5998589 0.6718618 0.6893786 0.7881685 0.8085877 0.8117583 0.8464602 0.8540402 0.8825515 0.8851292 0.9318028 0.9340445 0.9410827 0.9462346 0.9566559 1.0118789 1.0336722 1.0760244 1.1014344 1.1190135 1.1222015 1.1229596 1.1250795 1.1419855 1.1441613 1.1477336 1.1525875 1.1655155 1.1681001 1.1702348 1.1853506 1.2060213 1.2139296 1.2274752 1.2396074 1.2506725 1.2851350 1.2880449 1.3391277 1.3478728 1.3498055 1.3574566 1.3738523 1.3893051 1.4636507 1.4811158 1.4867502 1.4869969 1.5804874 1.5851850 1.6033534 1.6154264 1.6688553 1.7131404 1.7294091 1.7438307 1.7444022 1.7656685 1.7898118 1.7916713 1.8313358 1.8314544 1.8331498 1.8356785 1.8699453 1.8884986 1.8977218 1.9431819 1.9502719 1.9796974 1.9913651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6243.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5959.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2753.137 Mflops Seclr4(Backtransform (CPU)) : 0.040 1711.477 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.83333 0.00000 0.50000 115 MATRIX SIZE 1379 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829986 -3.3824279 -3.3810026 -3.3803818 -3.3772221 -3.3767719 -3.3759717 -3.3754763 -3.3721327 -3.3715576 -3.3715486 -3.3710090 -2.0354827 -2.0353396 -2.0353326 -2.0352784 -2.0352505 -2.0352436 -2.0351743 -2.0351212 -2.0351016 -2.0350766 -2.0349622 -2.0349375 -2.0343913 -2.0343620 -2.0343186 -2.0343056 -2.0341433 -2.0340833 -2.0340670 -2.0340289 -1.4879066 -1.4796456 -0.4323521 -0.4316811 -0.4279973 -0.3911646 -0.3880037 -0.3843040 -0.3047275 -0.2401947 -0.2281488 -0.2219415 0.1722518 0.1768757 0.1989577 0.2580870 0.2844445 0.2859607 0.2972706 0.3186975 0.3202477 0.3313395 0.3407623 0.3564275 0.3662026 0.3691317 0.3836809 0.3908501 0.4162957 0.4308162 0.4402727 0.4425884 0.4528645 0.4685835 0.4779411 0.4796191 0.4877008 0.4895704 0.5302714 0.5433585 0.5571139 0.5938528 0.6022750 0.6794835 0.6884185 0.7938710 0.8044600 0.8259652 0.8387744 0.8673498 0.8975871 0.9039248 0.9092015 0.9333310 0.9387369 0.9607148 0.9674065 1.0018001 1.0367737 1.0642912 1.0668603 1.0949457 1.1303100 1.1319747 1.1324282 1.1407116 1.1474692 1.1491367 1.1537758 1.1560864 1.1666984 1.1703148 1.1759511 1.1955660 1.2083218 1.2175431 1.2306931 1.2417346 1.3006556 1.3007445 1.3502469 1.3585276 1.3640572 1.3842198 1.3874310 1.4383764 1.4518634 1.4687916 1.5275567 1.5443412 1.5687936 1.5794016 1.6208444 1.6232692 1.6507789 1.6611085 1.7025219 1.7130076 1.7505775 1.7555407 1.7720030 1.7908324 1.7918348 1.8251698 1.8341083 1.8547433 1.8697098 1.8824608 1.8935135 1.9420266 1.9502537 1.9553156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6176.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6032.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2766.871 Mflops Seclr4(Backtransform (CPU)) : 0.040 1710.888 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.00000 0.58333 116 MATRIX SIZE 1374 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3830282 -3.3823988 -3.3812928 -3.3806651 -3.3772450 -3.3767475 -3.3756848 -3.3751975 -3.3721581 -3.3715794 -3.3715220 -3.3709866 -2.0354922 -2.0353281 -2.0353040 -2.0352615 -2.0352601 -2.0352371 -2.0351798 -2.0351208 -2.0351157 -2.0350836 -2.0349312 -2.0348975 -2.0344180 -2.0343508 -2.0342910 -2.0342768 -2.0341392 -2.0341287 -2.0340670 -2.0339853 -1.4883964 -1.4791804 -0.4330435 -0.4312088 -0.4303819 -0.3866801 -0.3838707 -0.3815496 -0.3188012 -0.2402981 -0.2254148 -0.2167686 0.1658919 0.1732574 0.1878178 0.2658329 0.2834539 0.2854145 0.2964562 0.3148082 0.3246315 0.3277527 0.3533462 0.3580477 0.3701064 0.3740982 0.3818042 0.3902875 0.4234796 0.4310382 0.4376928 0.4450250 0.4535859 0.4641842 0.4691394 0.4720279 0.4901308 0.4955274 0.5215057 0.5441138 0.5457383 0.5984283 0.6133751 0.6875544 0.6927947 0.7807878 0.8016628 0.8423809 0.8436245 0.8678013 0.8737282 0.8818964 0.9254466 0.9345804 0.9378918 0.9716861 0.9950505 0.9968880 1.0451188 1.0657712 1.0658872 1.0820417 1.1142909 1.1296045 1.1435288 1.1442778 1.1463258 1.1507834 1.1509970 1.1594848 1.1599323 1.1727864 1.1796568 1.1875816 1.2000554 1.2020805 1.2278408 1.2303233 1.2938233 1.3161623 1.3633143 1.3718538 1.3790335 1.3822490 1.4053106 1.4276419 1.4911166 1.5016242 1.5357549 1.5653090 1.5766629 1.5945833 1.5957936 1.6007012 1.6223475 1.6315171 1.6505014 1.6646897 1.7513759 1.7586212 1.7591573 1.7714636 1.7942718 1.8359730 1.8559901 1.8608450 1.9004444 1.9204002 1.9340660 1.9519959 1.9548881 1.9760316 1.9801650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 6578.786 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5966.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2736.775 Mflops Seclr4(Backtransform (CPU)) : 0.050 1368.138 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.00000 0.66667 117 MATRIX SIZE 1369 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3830382 -3.3823884 -3.3813916 -3.3807629 -3.3772532 -3.3767395 -3.3755868 -3.3751004 -3.3721679 -3.3715872 -3.3715124 -3.3709793 -2.0354762 -2.0353277 -2.0353273 -2.0352601 -2.0352490 -2.0352053 -2.0351825 -2.0351375 -2.0351151 -2.0351040 -2.0348969 -2.0348884 -2.0344011 -2.0343236 -2.0343228 -2.0342137 -2.0341354 -2.0341245 -2.0340317 -2.0339780 -1.4885656 -1.4790220 -0.4315940 -0.4312345 -0.4309546 -0.3862440 -0.3806069 -0.3805997 -0.3284675 -0.2409904 -0.2237375 -0.2120267 0.1610340 0.1743208 0.1808335 0.2697155 0.2846323 0.2858550 0.2960751 0.3101480 0.3264297 0.3293905 0.3572998 0.3575493 0.3708342 0.3759472 0.3820031 0.3897400 0.4292853 0.4320128 0.4342123 0.4479350 0.4538242 0.4556161 0.4637316 0.4732380 0.4962476 0.4971724 0.5154189 0.5406815 0.5449295 0.5947215 0.6350154 0.6948929 0.6957727 0.7699236 0.7933766 0.8428946 0.8479715 0.8566699 0.8633971 0.8966060 0.9149367 0.9386038 0.9388220 0.9507907 1.0024359 1.0219987 1.0486475 1.0603088 1.0821586 1.0822618 1.1023196 1.1330666 1.1407867 1.1524035 1.1524822 1.1538773 1.1540122 1.1556054 1.1578899 1.1808451 1.1819853 1.1895644 1.1901215 1.1908184 1.2224870 1.2226608 1.2825160 1.3273340 1.3303077 1.3937472 1.3973329 1.3980828 1.4095129 1.4095281 1.5211979 1.5303576 1.5388240 1.5519685 1.5687836 1.5717910 1.5720933 1.5876247 1.6000760 1.6322401 1.6350428 1.6415132 1.7319027 1.7512412 1.7716193 1.7806238 1.7859462 1.8646176 1.8931984 1.8932374 1.9328593 1.9513346 1.9595952 1.9701284 1.9738768 1.9742039 1.9796665 1.9955021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6176.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6032.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 2561.918 Mflops Seclr4(Backtransform (CPU)) : 0.040 1687.289 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.09091 0.00000 118 MATRIX SIZE 1374 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3827734 -3.3824188 -3.3799304 -3.3793625 -3.3772594 -3.3770082 -3.3769635 -3.3765076 -3.3720355 -3.3716213 -3.3714924 -3.3710957 -2.0354346 -2.0353471 -2.0353082 -2.0353003 -2.0352610 -2.0351889 -2.0351229 -2.0351198 -2.0351178 -2.0350894 -2.0350122 -2.0349610 -2.0343526 -2.0343017 -2.0342985 -2.0342600 -2.0341446 -2.0340905 -2.0340453 -2.0340099 -1.4860351 -1.4814464 -0.4361406 -0.4194695 -0.4129788 -0.4128532 -0.3955238 -0.3887929 -0.2944589 -0.2511755 -0.2274283 -0.2178592 0.1982318 0.2063348 0.2119872 0.2543008 0.2877468 0.2914321 0.2944559 0.2973356 0.2983366 0.3226919 0.3296365 0.3449337 0.3538700 0.3754335 0.3786028 0.4011713 0.4284393 0.4343444 0.4350242 0.4478311 0.4496886 0.4524919 0.4550351 0.4611842 0.5007298 0.5050897 0.5424496 0.5541661 0.5638777 0.5801781 0.6194441 0.6672965 0.7391450 0.7700695 0.8152214 0.8409216 0.8637383 0.8678547 0.9007714 0.9210173 0.9253033 0.9435986 0.9576367 0.9647523 0.9864824 0.9954307 1.0284819 1.0390914 1.0557573 1.0609751 1.0631919 1.0871252 1.1107282 1.1214985 1.1216022 1.1308768 1.1567482 1.1574805 1.1617190 1.1685832 1.1831822 1.1919129 1.2219949 1.2389683 1.2463179 1.2497642 1.2575630 1.2747158 1.2820089 1.3044715 1.3146534 1.3652035 1.3796322 1.4808253 1.4912491 1.4923424 1.5440898 1.5647767 1.5708708 1.6158496 1.6323907 1.6498965 1.6896149 1.7073307 1.7253332 1.7322114 1.7331353 1.7452256 1.7470166 1.7863607 1.7915091 1.8100236 1.8472923 1.8479440 1.8680690 1.8957138 1.9247516 1.9639523 1.9982320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6243.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5959.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 2710.453 Mflops Seclr4(Backtransform (CPU)) : 0.040 1687.706 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.41667 0.09091 0.08333 119 MATRIX SIZE 1379 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827131 -3.3824793 -3.3792427 -3.3786908 -3.3776932 -3.3772171 -3.3771752 -3.3770068 -3.3719942 -3.3716629 -3.3714568 -3.3711311 -2.0354020 -2.0353793 -2.0353161 -2.0353047 -2.0352844 -2.0352186 -2.0351266 -2.0351182 -2.0351116 -2.0350664 -2.0350611 -2.0349805 -2.0343222 -2.0343179 -2.0343123 -2.0342796 -2.0341383 -2.0340877 -2.0340659 -2.0340216 -1.4849177 -1.4825374 -0.4339226 -0.4268462 -0.4075744 -0.4069013 -0.4014173 -0.3945324 -0.2804081 -0.2592250 -0.2243675 -0.2226374 0.2039200 0.2096566 0.2268615 0.2579116 0.2640841 0.2854922 0.2963890 0.2982816 0.3033934 0.3171771 0.3234371 0.3504209 0.3518647 0.3681881 0.3889761 0.4091022 0.4216059 0.4313590 0.4377773 0.4448999 0.4483123 0.4490894 0.4530936 0.4566801 0.5160148 0.5240168 0.5431230 0.5573137 0.5578915 0.6018990 0.6059089 0.6533954 0.7375563 0.7579458 0.8124677 0.8144741 0.8489848 0.8734227 0.8941442 0.9209822 0.9292681 0.9360495 0.9525773 0.9710287 0.9847486 1.0303416 1.0334863 1.0408537 1.0486408 1.0612117 1.0834832 1.0863419 1.1136246 1.1165943 1.1282340 1.1428958 1.1570287 1.1598025 1.1628706 1.1690583 1.1947358 1.2067214 1.2308467 1.2430281 1.2480103 1.2532993 1.2549300 1.2627179 1.2789828 1.2966313 1.3138832 1.3441148 1.3728186 1.4420197 1.4594324 1.4652255 1.5248503 1.5426938 1.5927373 1.6124247 1.6338534 1.6549088 1.6808186 1.7068249 1.7229640 1.7485789 1.7560660 1.7648457 1.7796546 1.7929837 1.7938949 1.8178724 1.8579034 1.8594768 1.8659724 1.8769527 1.9093861 1.9934707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6257.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6257.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2781.029 Mflops Seclr4(Backtransform (CPU)) : 0.040 1690.155 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.50000 0.09091 0.16667 120 MATRIX SIZE 1380 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3826802 -3.3825124 -3.3786644 -3.3782709 -3.3781285 -3.3777349 -3.3771962 -3.3770280 -3.3719760 -3.3716809 -3.3714417 -3.3711465 -2.0353993 -2.0353771 -2.0353079 -2.0353065 -2.0352877 -2.0352329 -2.0351260 -2.0351228 -2.0351149 -2.0350930 -2.0350469 -2.0350087 -2.0343238 -2.0343186 -2.0343145 -2.0342924 -2.0341462 -2.0340985 -2.0340687 -2.0340284 -1.4837264 -1.4837171 -0.4322306 -0.4298336 -0.4084412 -0.4025030 -0.4006583 -0.4004915 -0.2676349 -0.2655274 -0.2262575 -0.2238231 0.1942692 0.2170101 0.2387446 0.2398152 0.2721934 0.2778609 0.2944446 0.3066775 0.3084668 0.3108390 0.3280068 0.3444419 0.3582749 0.3603675 0.4021216 0.4116896 0.4182832 0.4226900 0.4374444 0.4423312 0.4424797 0.4488852 0.4495037 0.4643686 0.5326409 0.5416435 0.5433417 0.5514393 0.5648829 0.5985717 0.6259218 0.6312322 0.7136752 0.7656374 0.7835069 0.8183733 0.8302605 0.8803858 0.8885238 0.8931017 0.9054546 0.9138131 0.9608824 0.9815927 1.0011777 1.0165525 1.0421123 1.0460335 1.0827651 1.0878023 1.1027726 1.1179129 1.1192096 1.1252259 1.1256420 1.1439202 1.1560488 1.1632808 1.1726466 1.1843514 1.1963101 1.2177513 1.2319568 1.2356090 1.2457760 1.2554482 1.2641289 1.2665080 1.2682303 1.3122122 1.3127059 1.3349324 1.3800787 1.3929759 1.4247427 1.4304736 1.4950373 1.5245286 1.5656849 1.6159776 1.6385249 1.6558093 1.6657109 1.7014707 1.7031668 1.7564074 1.7665566 1.7709031 1.7836996 1.7900638 1.8166495 1.8466144 1.8838786 1.8866317 1.9141225 1.9150099 1.9198526 1.9830861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 5688.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 2474.385 Mflops Seclr4(Backtransform (CPU)) : 0.040 1708.996 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.58333 0.09091 0.25000 121 MATRIX SIZE 1378 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827133 -3.3824803 -3.3792421 -3.3786893 -3.3776932 -3.3772173 -3.3771750 -3.3770074 -3.3719937 -3.3716624 -3.3714569 -3.3711309 -2.0354150 -2.0353388 -2.0353114 -2.0352974 -2.0352872 -2.0352565 -2.0351449 -2.0351292 -2.0351239 -2.0350549 -2.0350544 -2.0350095 -2.0343183 -2.0343111 -2.0343018 -2.0342950 -2.0341354 -2.0340945 -2.0340585 -2.0340449 -1.4849061 -1.4825438 -0.4355926 -0.4243148 -0.4152712 -0.4070653 -0.3976158 -0.3942017 -0.2711456 -0.2573988 -0.2281501 -0.2253856 0.1858420 0.2174493 0.2217289 0.2430225 0.2812417 0.2855292 0.2928673 0.3018776 0.3126204 0.3196342 0.3353074 0.3382432 0.3525353 0.3640185 0.4010593 0.4114759 0.4154036 0.4285549 0.4297520 0.4381663 0.4485179 0.4492190 0.4505161 0.4693307 0.5342024 0.5426788 0.5436843 0.5574553 0.5803490 0.5934933 0.6002312 0.6440994 0.7089335 0.7648117 0.7709528 0.8198570 0.8303502 0.8574034 0.8667119 0.8943747 0.8948784 0.9198034 0.9532330 0.9634776 1.0034872 1.0335220 1.0575344 1.0676888 1.0736204 1.0831354 1.1242139 1.1258494 1.1347396 1.1361382 1.1518808 1.1635171 1.1671856 1.1673241 1.1759415 1.1846868 1.1861194 1.2180952 1.2183686 1.2316830 1.2423961 1.2542151 1.2661013 1.2742348 1.2890708 1.3114521 1.3159124 1.3569715 1.3670294 1.3991057 1.4026415 1.4139101 1.4550343 1.5039135 1.5553342 1.6140885 1.6155191 1.6577096 1.6672455 1.6841854 1.7145153 1.7577813 1.7623249 1.7687111 1.7816279 1.7897962 1.8255147 1.8770000 1.8996484 1.9156562 1.9341658 1.9372479 1.9525092 1.9548143 1.9671455 1.9716556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5814.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 5567.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 2474.385 Mflops Seclr4(Backtransform (CPU)) : 0.040 1708.996 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.66667 0.09091 0.33333 122 MATRIX SIZE 1378 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827741 -3.3824188 -3.3799311 -3.3793606 -3.3772607 -3.3770093 -3.3769643 -3.3765075 -3.3720369 -3.3716219 -3.3714926 -3.3710953 -2.0354460 -2.0353235 -2.0353153 -2.0353115 -2.0352787 -2.0352667 -2.0351641 -2.0351229 -2.0351194 -2.0350719 -2.0350079 -2.0349692 -2.0343483 -2.0343082 -2.0343045 -2.0342997 -2.0341498 -2.0340985 -2.0340623 -2.0340472 -1.4860226 -1.4814502 -0.4370945 -0.4238235 -0.4147783 -0.4130471 -0.3935763 -0.3884578 -0.2784148 -0.2495053 -0.2291188 -0.2268658 0.1811572 0.1999473 0.2220094 0.2409978 0.2873254 0.2943892 0.2951629 0.3021437 0.3142372 0.3233603 0.3412804 0.3429945 0.3452937 0.3678587 0.3917718 0.4015658 0.4228341 0.4244393 0.4365553 0.4393709 0.4500771 0.4552382 0.4559535 0.4714942 0.5173215 0.5366917 0.5452613 0.5646967 0.5663440 0.5868325 0.5983113 0.6575999 0.7026207 0.7760742 0.7879315 0.8146017 0.8314375 0.8355349 0.8737518 0.8785420 0.9124134 0.9237717 0.9461033 0.9606974 0.9965372 1.0152417 1.0601777 1.0718402 1.0950098 1.1031524 1.1271968 1.1295119 1.1389047 1.1397452 1.1435869 1.1580448 1.1582124 1.1630137 1.1689875 1.1751618 1.1912006 1.2194796 1.2220765 1.2342690 1.2461290 1.2556620 1.2709813 1.2729634 1.2865985 1.3075745 1.3546086 1.3670439 1.3730826 1.3895800 1.4362970 1.4391124 1.4503434 1.4842950 1.5585741 1.5965992 1.6086141 1.6478943 1.6600136 1.6885430 1.7265265 1.7555150 1.7565847 1.7680518 1.7868006 1.8005294 1.8168892 1.8451415 1.8732226 1.9018436 1.9132106 1.9223808 1.9338574 1.9351320 1.9593509 1.9951974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1389 allocate HS 14.7 MB allocate Z 7.4 MB allocate spanel 1.4 MB dimensions 1389 128 allocate hpanel 1.4 MB dimensions 1389 128 allocate spanelus 1.4 MB dimensions 1389 128 allocate slen 1.4 MB dimensions 1389 128 allocate x2 1.4 MB dimensions 1389 128 allocate legendre 17.6 MB dimensions 1389 13 128 allocate al,bl (row) 0.5 MB dimensions 1389 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1389 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1389 4 allocate phsc 0.0 MB dimensions 1389 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5955.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 5469.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 2447.330 Mflops Seclr4(Backtransform (CPU)) : 0.040 1736.389 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.1 K= 0.75000 0.09091 0.41667 123 MATRIX SIZE 1389 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828331 -3.3823604 -3.3805298 -3.3799451 -3.3773040 -3.3769213 -3.3764170 -3.3759308 -3.3720826 -3.3715766 -3.3715340 -3.3710556 -2.0354819 -2.0353415 -2.0353320 -2.0353011 -2.0352862 -2.0352615 -2.0351720 -2.0351263 -2.0351173 -2.0350966 -2.0349965 -2.0349685 -2.0343640 -2.0343310 -2.0343245 -2.0343116 -2.0341379 -2.0341320 -2.0340937 -2.0340412 -1.4869880 -1.4805178 -0.4370246 -0.4283415 -0.4184945 -0.4066624 -0.3904632 -0.3837800 -0.2891006 -0.2430229 -0.2302719 -0.2259018 0.1784154 0.1868935 0.2130165 0.2469762 0.2859018 0.2904531 0.2987446 0.3131609 0.3195585 0.3238020 0.3384364 0.3498582 0.3525098 0.3691411 0.3855193 0.3950618 0.4180289 0.4281208 0.4379756 0.4460958 0.4510342 0.4617066 0.4648203 0.4746014 0.4977971 0.5173107 0.5434500 0.5516144 0.5708965 0.5734205 0.6110403 0.6703399 0.6907954 0.7936145 0.8055622 0.8097411 0.8347129 0.8397475 0.8750644 0.8996570 0.9075257 0.9362668 0.9481003 0.9635641 0.9760223 0.9966272 1.0600091 1.0708097 1.1007857 1.1054234 1.1134762 1.1267671 1.1280280 1.1355767 1.1414532 1.1464148 1.1477450 1.1634105 1.1664329 1.1707702 1.1856191 1.2158651 1.2252688 1.2287630 1.2457056 1.2491564 1.2774264 1.2899227 1.2982783 1.3244545 1.3526452 1.3771009 1.3976564 1.4087262 1.4340850 1.4710440 1.4969207 1.5019776 1.5651558 1.5977382 1.5991097 1.6398724 1.6592171 1.6890875 1.7238332 1.7244165 1.7440780 1.7709744 1.7752258 1.8011591 1.8145369 1.8331149 1.8432573 1.8659255 1.8761034 1.8931968 1.9129358 1.9438734 1.9616200 1.9746505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5814.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 5688.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 2474.385 Mflops Seclr4(Backtransform (CPU)) : 0.040 1720.864 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.83333 0.09091 0.50000 124 MATRIX SIZE 1378 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828801 -3.3823130 -3.3809903 -3.3803943 -3.3773387 -3.3768853 -3.3759614 -3.3754861 -3.3721212 -3.3715688 -3.3715377 -3.3710198 -2.0354713 -2.0353374 -2.0353311 -2.0352839 -2.0352657 -2.0352384 -2.0351701 -2.0351167 -2.0350975 -2.0350876 -2.0349461 -2.0349425 -2.0343879 -2.0343493 -2.0343080 -2.0343015 -2.0341329 -2.0340899 -2.0340793 -2.0340239 -1.4877334 -1.4798067 -0.4357455 -0.4312062 -0.4232536 -0.3978137 -0.3883378 -0.3807504 -0.3023497 -0.2392283 -0.2301357 -0.2222137 0.1741918 0.1785060 0.2010874 0.2563787 0.2843501 0.2870491 0.2978756 0.3147495 0.3233153 0.3329504 0.3371557 0.3540266 0.3640851 0.3692198 0.3821512 0.3920530 0.4164509 0.4295576 0.4422149 0.4440529 0.4513564 0.4670468 0.4758662 0.4796378 0.4816657 0.4953613 0.5374394 0.5486744 0.5586212 0.5819371 0.6147456 0.6794909 0.6870338 0.8000739 0.8056194 0.8162011 0.8265716 0.8620924 0.8944306 0.9069090 0.9165259 0.9252544 0.9556812 0.9631683 0.9656869 0.9920740 1.0489604 1.0714555 1.0744979 1.0933035 1.1146566 1.1245669 1.1273286 1.1336302 1.1355955 1.1513739 1.1550127 1.1616780 1.1616841 1.1760389 1.1803927 1.2097902 1.2114364 1.2224427 1.2332941 1.2406386 1.2965714 1.3017110 1.3235173 1.3526879 1.3540733 1.3858514 1.4035104 1.4197676 1.4446619 1.4716195 1.5288488 1.5549203 1.5796031 1.5977273 1.6113953 1.6403262 1.6536249 1.6553012 1.6892672 1.6909020 1.7251678 1.7567726 1.7793468 1.7918397 1.8005618 1.8318975 1.8408873 1.8573131 1.8870139 1.8903576 1.8983215 1.9359436 1.9460887 1.9813405 1.9939274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5751.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5751.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 2447.548 Mflops Seclr4(Backtransform (CPU)) : 0.040 1696.616 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.91667 0.09091 0.58333 125 MATRIX SIZE 1373 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3829098 -3.3822823 -3.3812802 -3.3806777 -3.3773619 -3.3768629 -3.3756746 -3.3752069 -3.3721468 -3.3715908 -3.3715118 -3.3709972 -2.0354819 -2.0353490 -2.0353193 -2.0352614 -2.0352531 -2.0352330 -2.0351674 -2.0351218 -2.0350915 -2.0350885 -2.0349278 -2.0349173 -2.0344025 -2.0343570 -2.0342800 -2.0342711 -2.0341351 -2.0340971 -2.0340877 -2.0340075 -1.4882049 -1.4793618 -0.4336257 -0.4318773 -0.4272761 -0.3896615 -0.3871179 -0.3800894 -0.3152175 -0.2398775 -0.2268561 -0.2172137 0.1684950 0.1740246 0.1905478 0.2643630 0.2841860 0.2851399 0.2968904 0.3151082 0.3245307 0.3293849 0.3490470 0.3559312 0.3696428 0.3731822 0.3804575 0.3908917 0.4166983 0.4308428 0.4388827 0.4464658 0.4522430 0.4690735 0.4705611 0.4799901 0.4870726 0.4874983 0.5280905 0.5458973 0.5490501 0.5936400 0.6177190 0.6880473 0.6881701 0.7904820 0.8028385 0.8280245 0.8316572 0.8674331 0.8788487 0.9029085 0.9185922 0.9243412 0.9634495 0.9673292 0.9714305 0.9892536 1.0458103 1.0721203 1.0745963 1.0807179 1.1157494 1.1294189 1.1303035 1.1356866 1.1428743 1.1552102 1.1565586 1.1617244 1.1619271 1.1751362 1.1790359 1.1980058 1.2018295 1.2069307 1.2302504 1.2332448 1.2941465 1.3135801 1.3460871 1.3678038 1.3687054 1.3923760 1.3928835 1.4168335 1.4777342 1.4835449 1.5337485 1.5828458 1.5920275 1.5939616 1.5995843 1.6088316 1.6158619 1.6414973 1.6596504 1.6715715 1.7349357 1.7520191 1.7687934 1.7913785 1.8161203 1.8295707 1.8541956 1.8563789 1.8922322 1.9201366 1.9246771 1.9359320 1.9497937 1.9900482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 5567.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 2406.126 Mflops Seclr4(Backtransform (CPU)) : 0.050 1376.691 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 1.00000 0.09091 0.66667 126 MATRIX SIZE 1378 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829199 -3.3822721 -3.3813794 -3.3807756 -3.3773697 -3.3768553 -3.3755772 -3.3751123 -3.3721554 -3.3715987 -3.3715028 -3.3709896 -2.0354884 -2.0353571 -2.0353242 -2.0352658 -2.0352623 -2.0352473 -2.0351468 -2.0351283 -2.0351190 -2.0350910 -2.0349322 -2.0349002 -2.0344209 -2.0343538 -2.0343175 -2.0342638 -2.0341394 -2.0340985 -2.0340881 -2.0339940 -1.4883678 -1.4792104 -0.4314852 -0.4304644 -0.4300245 -0.3867060 -0.3847396 -0.3817233 -0.3238449 -0.2408732 -0.2248367 -0.2126825 0.1638843 0.1741704 0.1838874 0.2687943 0.2846854 0.2854159 0.2965308 0.3118172 0.3280507 0.3287305 0.3515212 0.3570590 0.3701399 0.3773294 0.3799772 0.3903081 0.4147023 0.4322738 0.4350788 0.4468025 0.4553016 0.4695761 0.4717767 0.4734883 0.4886534 0.4925866 0.5219662 0.5408313 0.5490668 0.5948291 0.6325673 0.6886198 0.6960357 0.7822707 0.7945590 0.8344871 0.8430903 0.8485635 0.8676723 0.9116219 0.9157322 0.9343286 0.9368207 0.9706418 0.9750153 0.9992236 1.0563007 1.0577348 1.0722092 1.0954316 1.1218285 1.1254660 1.1437440 1.1463441 1.1497153 1.1497406 1.1508647 1.1592885 1.1654567 1.1792819 1.1840381 1.1907577 1.1917658 1.1980849 1.2265734 1.2273552 1.2833260 1.3265034 1.3308005 1.3659367 1.3666560 1.4113975 1.4118979 1.4121212 1.4872533 1.4948101 1.5380362 1.5575105 1.5711461 1.5885265 1.5900318 1.5914024 1.6033309 1.6450426 1.6504874 1.6540579 1.7443547 1.7606311 1.7738602 1.7855375 1.8112323 1.8587434 1.8635752 1.8894840 1.8914267 1.9422440 1.9596789 1.9642491 1.9742233 1.9901644 1.9969485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6230.148 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 5451.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 2310.518 Mflops Seclr4(Backtransform (CPU)) : 0.040 1697.128 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 0.33333 0.18182 0.00000 127 MATRIX SIZE 1378 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3824316 -3.3820815 -3.3798949 -3.3793965 -3.3775987 -3.3772982 -3.3769782 -3.3765379 -3.3720023 -3.3715890 -3.3715253 -3.3711282 -2.0354013 -2.0353603 -2.0353393 -2.0353293 -2.0352549 -2.0352295 -2.0351433 -2.0351246 -2.0351161 -2.0350993 -2.0350107 -2.0349455 -2.0343435 -2.0343097 -2.0343080 -2.0342701 -2.0341097 -2.0340938 -2.0340724 -2.0340181 -1.4857292 -1.4817054 -0.4445029 -0.4304578 -0.4106671 -0.4033718 -0.3950776 -0.3813028 -0.2883223 -0.2520191 -0.2282331 -0.2226116 0.2004394 0.2026556 0.2116551 0.2533087 0.2853882 0.2930767 0.2948262 0.3004734 0.3029305 0.3188729 0.3302154 0.3452829 0.3508379 0.3775727 0.3796942 0.4052319 0.4249994 0.4314458 0.4369065 0.4453909 0.4455066 0.4487256 0.4501101 0.4556606 0.5031113 0.5257275 0.5446815 0.5595322 0.5711266 0.5856789 0.6342758 0.6604309 0.7322891 0.7437834 0.8343592 0.8418403 0.8457969 0.8835862 0.8941163 0.9132807 0.9162906 0.9259687 0.9550135 0.9825441 0.9983022 1.0016403 1.0192275 1.0347558 1.0541574 1.0547855 1.0572988 1.0879618 1.0982345 1.1074778 1.1304501 1.1307377 1.1497314 1.1534816 1.1615215 1.1738971 1.1756554 1.2231107 1.2263427 1.2420585 1.2504269 1.2532431 1.2571296 1.2658016 1.2718537 1.2930664 1.3022636 1.3584466 1.3985466 1.4973432 1.5048541 1.5261229 1.5299698 1.5608477 1.5693920 1.5918274 1.6313746 1.6544635 1.6746304 1.6873790 1.6926863 1.7097526 1.7268500 1.7389708 1.7657443 1.7959416 1.8297663 1.8398607 1.8458795 1.8506768 1.8718808 1.8907196 1.9307773 1.9848320 1.9959704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5827.473 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 5579.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 2462.313 Mflops Seclr4(Backtransform (CPU)) : 0.040 1687.706 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.1 K= 0.41667 0.18182 0.08333 128 MATRIX SIZE 1379 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3823719 -3.3821409 -3.3792091 -3.3787249 -3.3776667 -3.3775476 -3.3773414 -3.3772068 -3.3719608 -3.3716297 -3.3714899 -3.3711643 -2.0353946 -2.0353812 -2.0353408 -2.0353108 -2.0352745 -2.0352119 -2.0351339 -2.0351230 -2.0351119 -2.0350691 -2.0350569 -2.0350032 -2.0343230 -2.0343219 -2.0343137 -2.0342720 -2.0341356 -2.0340886 -2.0340596 -2.0340241 -1.4847451 -1.4826578 -0.4435880 -0.4375038 -0.4058262 -0.4001558 -0.3968179 -0.3855559 -0.2750305 -0.2599375 -0.2278913 -0.2246262 0.2059847 0.2105580 0.2124478 0.2582599 0.2671388 0.2958721 0.2978197 0.2989816 0.3003819 0.3185301 0.3209324 0.3434493 0.3577458 0.3720977 0.3892789 0.4128609 0.4177694 0.4332417 0.4344032 0.4420348 0.4433856 0.4459462 0.4500000 0.4520460 0.5145740 0.5409422 0.5441206 0.5600655 0.5769419 0.6065423 0.6173201 0.6488545 0.7122321 0.7462934 0.8254266 0.8387148 0.8505256 0.8743288 0.8963313 0.9067571 0.9156100 0.9252369 0.9401773 0.9699795 0.9835489 0.9996822 1.0386200 1.0456085 1.0480796 1.0699820 1.0727191 1.0869835 1.0975636 1.1329904 1.1370558 1.1458933 1.1475893 1.1612222 1.1625748 1.1696549 1.1856804 1.2191410 1.2416612 1.2442496 1.2460310 1.2484533 1.2566769 1.2629760 1.2723595 1.2920438 1.3092177 1.3765967 1.3848248 1.4649505 1.4668752 1.4778877 1.4909925 1.5315666 1.5494832 1.5902377 1.6366965 1.6544072 1.6779077 1.6976744 1.7097251 1.7370005 1.7592985 1.7676596 1.8101344 1.8121818 1.8297086 1.8379419 1.8472358 1.8536729 1.8728953 1.8744299 1.9140354 1.9937847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 5119.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 4580.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 1955.782 Mflops Seclr4(Backtransform (CPU)) : 0.050 1355.732 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.6 K= 0.50000 0.18182 0.16667 129 MATRIX SIZE 1377 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3823402 -3.3821724 -3.3786315 -3.3782384 -3.3781617 -3.3777680 -3.3775303 -3.3773625 -3.3719427 -3.3716476 -3.3714751 -3.3711799 -2.0353966 -2.0353765 -2.0353314 -2.0353260 -2.0352906 -2.0352063 -2.0351271 -2.0351251 -2.0350977 -2.0350604 -2.0350267 -2.0350205 -2.0343218 -2.0343192 -2.0343107 -2.0342677 -2.0341414 -2.0340741 -2.0340462 -2.0340374 -1.4836988 -1.4836906 -0.4423261 -0.4404067 -0.4064021 -0.4011823 -0.3909276 -0.3906669 -0.2658990 -0.2631112 -0.2316378 -0.2235433 0.1957068 0.2165538 0.2217492 0.2402078 0.2766196 0.2910962 0.2953624 0.3032651 0.3093427 0.3125506 0.3240966 0.3392934 0.3641636 0.3651135 0.4007603 0.4077797 0.4215735 0.4251037 0.4370082 0.4379308 0.4380943 0.4465178 0.4469407 0.4594609 0.5302700 0.5390230 0.5568117 0.5614244 0.5854052 0.6047380 0.6285074 0.6312307 0.6911603 0.7494887 0.8096051 0.8265444 0.8495643 0.8773530 0.8817456 0.8821804 0.8995069 0.9140632 0.9334251 0.9709021 0.9744530 1.0205881 1.0346420 1.0476136 1.0683981 1.1040463 1.1055886 1.1121412 1.1224056 1.1255484 1.1358573 1.1438644 1.1599081 1.1692880 1.1717056 1.1795536 1.1990647 1.2039152 1.2271972 1.2370880 1.2527541 1.2560340 1.2585762 1.2690830 1.2765399 1.3096673 1.3346132 1.3495937 1.4117038 1.4186393 1.4251430 1.4267980 1.4670399 1.4847553 1.5256539 1.5940749 1.6286834 1.6542503 1.6615129 1.6874024 1.7078731 1.7626754 1.7864923 1.7940872 1.8136016 1.8353603 1.8381636 1.8419628 1.8585541 1.8607668 1.9081641 1.9133102 1.9322047 1.9613370 1.9987037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 5075.063 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 4793.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 1994.822 Mflops Seclr4(Backtransform (CPU)) : 0.050 1357.293 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 2.5 K= 0.58333 0.18182 0.25000 130 MATRIX SIZE 1373 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3823719 -3.3821402 -3.3792080 -3.3787233 -3.3776661 -3.3775476 -3.3773407 -3.3772066 -3.3719600 -3.3716294 -3.3714901 -3.3711645 -2.0354148 -2.0353366 -2.0353281 -2.0353194 -2.0352734 -2.0352280 -2.0351266 -2.0351242 -2.0351189 -2.0350489 -2.0350396 -2.0349993 -2.0343242 -2.0343089 -2.0342955 -2.0342755 -2.0341350 -2.0340867 -2.0340463 -2.0340332 -1.4847347 -1.4826632 -0.4448402 -0.4351262 -0.4129547 -0.3973872 -0.3966350 -0.3852741 -0.2707012 -0.2541030 -0.2330931 -0.2248477 0.1880756 0.2201476 0.2206114 0.2284759 0.2890550 0.2894017 0.2935170 0.3058955 0.3080277 0.3182625 0.3312911 0.3351515 0.3574879 0.3691019 0.3973597 0.4116903 0.4150615 0.4310379 0.4318418 0.4348636 0.4437402 0.4464618 0.4486644 0.4649324 0.5317806 0.5450335 0.5502230 0.5683590 0.5964405 0.5985008 0.6057158 0.6429110 0.6935819 0.7529517 0.7992232 0.8232603 0.8387107 0.8426277 0.8581513 0.8695715 0.9143343 0.9190483 0.9400281 0.9449888 0.9951351 1.0333348 1.0533024 1.0627301 1.0855239 1.0882274 1.1112213 1.1248475 1.1403152 1.1460151 1.1518225 1.1526682 1.1635115 1.1751367 1.1766319 1.1782749 1.1955000 1.2055766 1.2160692 1.2286775 1.2527188 1.2536069 1.2583731 1.2713931 1.2889022 1.3216113 1.3417039 1.3571125 1.3988758 1.4046383 1.4147099 1.4356305 1.4372038 1.4465284 1.5197824 1.5968262 1.6160933 1.6362405 1.6526997 1.6954813 1.6981098 1.7681440 1.7906609 1.7937986 1.8017141 1.8036380 1.8430822 1.8467329 1.8853680 1.8986218 1.9261548 1.9313667 1.9585659 1.9661988 1.9786623 1.9948351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 5075.063 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 4793.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 2054.192 Mflops Seclr4(Backtransform (CPU)) : 0.050 1347.867 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.4 K= 0.66667 0.18182 0.33333 131 MATRIX SIZE 1373 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3824314 -3.3820807 -3.3798958 -3.3793954 -3.3775977 -3.3772976 -3.3769768 -3.3765382 -3.3720029 -3.3715897 -3.3715258 -3.3711276 -2.0354413 -2.0353417 -2.0353159 -2.0353086 -2.0352571 -2.0352441 -2.0351474 -2.0351277 -2.0351040 -2.0350653 -2.0350100 -2.0349822 -2.0343389 -2.0343061 -2.0342818 -2.0342786 -2.0341206 -2.0340893 -2.0340722 -2.0340259 -1.4857178 -1.4817082 -0.4451402 -0.4285429 -0.4183403 -0.4034844 -0.3935933 -0.3811014 -0.2764780 -0.2474598 -0.2334208 -0.2265559 0.1848791 0.2033012 0.2221467 0.2330692 0.2882883 0.2973756 0.2975248 0.3013054 0.3089399 0.3232444 0.3380721 0.3386189 0.3500088 0.3715006 0.3885999 0.4058093 0.4194825 0.4268390 0.4353704 0.4404146 0.4470573 0.4504667 0.4537942 0.4674918 0.5174024 0.5383469 0.5542299 0.5651787 0.5805300 0.5888037 0.6121524 0.6568472 0.6998866 0.7687564 0.8019077 0.8139237 0.8154246 0.8347166 0.8498581 0.8795865 0.9068848 0.9204294 0.9362259 0.9681934 1.0254803 1.0262789 1.0441880 1.0802832 1.0917313 1.1026380 1.1055463 1.1234248 1.1309740 1.1400435 1.1492570 1.1574092 1.1638526 1.1654370 1.1727308 1.1881685 1.1943079 1.2005617 1.2168657 1.2226283 1.2480546 1.2541820 1.2594748 1.2756243 1.2873038 1.3066274 1.3646796 1.3690281 1.3715592 1.4064439 1.4454977 1.4532941 1.4584612 1.4676759 1.5261398 1.5972188 1.5982495 1.6327015 1.6517463 1.6831121 1.7035935 1.7346473 1.7568971 1.7799151 1.8025221 1.8068117 1.8296207 1.8583630 1.8719797 1.8891245 1.9195252 1.9308724 1.9502687 1.9703881 1.9960529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 5463.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 5141.888 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 2479.776 Mflops Seclr4(Backtransform (CPU)) : 0.040 1711.477 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.1 K= 0.75000 0.18182 0.41667 132 MATRIX SIZE 1379 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3824897 -3.3820224 -3.3804927 -3.3799808 -3.3776423 -3.3772529 -3.3763869 -3.3759598 -3.3720489 -3.3715677 -3.3715438 -3.3710869 -2.0354609 -2.0353501 -2.0353159 -2.0352971 -2.0352707 -2.0352406 -2.0351720 -2.0351232 -2.0351151 -2.0350767 -2.0349725 -2.0349444 -2.0343379 -2.0343169 -2.0343094 -2.0343090 -2.0341275 -2.0341034 -2.0340794 -2.0340362 -1.4865700 -1.4808963 -0.4434552 -0.4260933 -0.4167735 -0.4100869 -0.3911047 -0.3787007 -0.2851225 -0.2413017 -0.2346647 -0.2261208 0.1838366 0.1905101 0.2163236 0.2415289 0.2862650 0.2937684 0.3009811 0.3071346 0.3121499 0.3252008 0.3427655 0.3451188 0.3471696 0.3712017 0.3833802 0.3988663 0.4227073 0.4240136 0.4391547 0.4467600 0.4476106 0.4571267 0.4617637 0.4679024 0.5001973 0.5210856 0.5575273 0.5618855 0.5665302 0.5775454 0.6214523 0.6705381 0.6946440 0.7907241 0.7930110 0.8102205 0.8256675 0.8332697 0.8570878 0.8866722 0.9126533 0.9316342 0.9465714 0.9792723 0.9940857 1.0307265 1.0591965 1.0743955 1.0877588 1.1002028 1.1084619 1.1199468 1.1209798 1.1281611 1.1320428 1.1460352 1.1499225 1.1671826 1.1704807 1.1730102 1.1858237 1.2202558 1.2297028 1.2334677 1.2474714 1.2475774 1.2688431 1.2699432 1.2918026 1.3005162 1.3501240 1.3742886 1.3946280 1.4013371 1.4581862 1.4891197 1.5050527 1.5252979 1.5396706 1.5851535 1.6035575 1.6512848 1.6522969 1.6755274 1.6785925 1.6956007 1.7348571 1.7529386 1.7912811 1.8102103 1.8371911 1.8431284 1.8676260 1.8681867 1.8956573 1.9247921 1.9460492 1.9518204 1.9557396 1.9993314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5840.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 5591.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 2275.387 Mflops Seclr4(Backtransform (CPU)) : 0.040 1725.862 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 0.83333 0.18182 0.50000 133 MATRIX SIZE 1380 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825367 -3.3819753 -3.3809538 -3.3804308 -3.3776783 -3.3772167 -3.3759321 -3.3755151 -3.3720877 -3.3716029 -3.3715065 -3.3710521 -2.0354772 -2.0353481 -2.0353259 -2.0352781 -2.0352759 -2.0352350 -2.0351756 -2.0351299 -2.0351091 -2.0350729 -2.0349589 -2.0349394 -2.0343677 -2.0343380 -2.0343195 -2.0343064 -2.0341248 -2.0341175 -2.0340897 -2.0340337 -1.4872293 -1.4802785 -0.4401293 -0.4280146 -0.4166694 -0.4081752 -0.3894740 -0.3786966 -0.2959889 -0.2373843 -0.2348863 -0.2229576 0.1796876 0.1832547 0.2070927 0.2513885 0.2850750 0.2894103 0.2995195 0.3099939 0.3251635 0.3256191 0.3375505 0.3493760 0.3563070 0.3698947 0.3817157 0.3946192 0.4190773 0.4272428 0.4420251 0.4460398 0.4493371 0.4626914 0.4702110 0.4709920 0.4868496 0.5069555 0.5491629 0.5583911 0.5659161 0.5703353 0.6247621 0.6768229 0.6898200 0.7953945 0.8063128 0.8083476 0.8284302 0.8382901 0.8808495 0.8937009 0.9401214 0.9499761 0.9514035 0.9561266 0.9561558 1.0132172 1.0552743 1.0762374 1.0915146 1.0946325 1.0988821 1.1130470 1.1143686 1.1225060 1.1406192 1.1455035 1.1499337 1.1580740 1.1672494 1.1751249 1.1848263 1.2154936 1.2314397 1.2375093 1.2389335 1.2402241 1.2773631 1.2902077 1.2978224 1.3204864 1.3527608 1.3601208 1.4131222 1.4221861 1.4413018 1.4834363 1.5288464 1.5624071 1.5735719 1.5882008 1.6222992 1.6449103 1.6673156 1.6703342 1.6711925 1.6864397 1.6900357 1.7705289 1.7792683 1.7850029 1.8240891 1.8435607 1.8482574 1.8633658 1.8926244 1.9171600 1.9246700 1.9469169 1.9499869 1.9913332 1.9932095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5802.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 5676.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 2417.564 Mflops Seclr4(Backtransform (CPU)) : 0.050 1374.694 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.91667 0.18182 0.58333 134 MATRIX SIZE 1377 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825669 -3.3819459 -3.3812425 -3.3807154 -3.3777012 -3.3771934 -3.3756456 -3.3752363 -3.3721124 -3.3716256 -3.3714802 -3.3710288 -2.0354772 -2.0353345 -2.0353331 -2.0352657 -2.0352479 -2.0352214 -2.0351643 -2.0351335 -2.0351151 -2.0350877 -2.0349532 -2.0349458 -2.0343886 -2.0343439 -2.0342933 -2.0342793 -2.0341244 -2.0341093 -2.0340807 -2.0340224 -1.4876469 -1.4798926 -0.4356477 -0.4285347 -0.4229871 -0.3991899 -0.3885476 -0.3815415 -0.3062849 -0.2401281 -0.2295960 -0.2184696 0.1750572 0.1776084 0.1982230 0.2594443 0.2850522 0.2867278 0.2982701 0.3147535 0.3241764 0.3331063 0.3345205 0.3536395 0.3636113 0.3692853 0.3818888 0.3925272 0.4140805 0.4304086 0.4403304 0.4410654 0.4532695 0.4663807 0.4738476 0.4793139 0.4842635 0.5002133 0.5368440 0.5477128 0.5614235 0.5852971 0.6222667 0.6767105 0.6937025 0.8009189 0.8055784 0.8124558 0.8252449 0.8568073 0.8957855 0.9091972 0.9123817 0.9245347 0.9544138 0.9554589 0.9638367 0.9933991 1.0464121 1.0699686 1.0750113 1.1050692 1.1169084 1.1211563 1.1332076 1.1336324 1.1367003 1.1435570 1.1555026 1.1607370 1.1619839 1.1753681 1.1823034 1.2060773 1.2123416 1.2285287 1.2342383 1.2420452 1.2890344 1.3019422 1.3140624 1.3368080 1.3509855 1.3891825 1.3953760 1.4231919 1.4377651 1.4695229 1.5371949 1.5408220 1.5759932 1.5958658 1.6001751 1.6436280 1.6595413 1.6595951 1.6889334 1.7014294 1.7301858 1.7553930 1.7825673 1.7981658 1.8105228 1.8411184 1.8501400 1.8635640 1.8927244 1.9064292 1.9310019 1.9422650 1.9761363 1.9794722 1.9897729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1383 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1383 128 allocate hpanel 1.4 MB dimensions 1383 128 allocate spanelus 1.4 MB dimensions 1383 128 allocate slen 1.4 MB dimensions 1383 128 allocate x2 1.4 MB dimensions 1383 128 allocate legendre 17.6 MB dimensions 1383 13 128 allocate al,bl (row) 0.5 MB dimensions 1383 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1383 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1383 4 allocate phsc 0.0 MB dimensions 1383 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 5510.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 5628.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 2432.413 Mflops Seclr4(Backtransform (CPU)) : 0.050 1386.700 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 1.00000 0.18182 0.66667 135 MATRIX SIZE 1383 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3825772 -3.3819355 -3.3813423 -3.3808123 -3.3777099 -3.3771862 -3.3755485 -3.3751418 -3.3721210 -3.3716339 -3.3714714 -3.3710208 -2.0354801 -2.0353872 -2.0353263 -2.0352768 -2.0352499 -2.0352285 -2.0351531 -2.0351347 -2.0351077 -2.0350894 -2.0349854 -2.0349447 -2.0344173 -2.0343452 -2.0342993 -2.0342708 -2.0341201 -2.0341043 -2.0340786 -2.0340285 -1.4877914 -1.4797616 -0.4319651 -0.4272906 -0.4272097 -0.3939621 -0.3881970 -0.3849738 -0.3130715 -0.2416534 -0.2270070 -0.2145305 0.1723581 0.1744209 0.1924311 0.2642656 0.2838852 0.2876497 0.2981532 0.3149502 0.3265963 0.3323563 0.3349604 0.3562993 0.3678037 0.3696821 0.3815068 0.3920725 0.4086711 0.4326419 0.4369974 0.4397673 0.4544264 0.4676500 0.4750640 0.4829630 0.4887625 0.5006627 0.5301624 0.5413045 0.5608431 0.5933847 0.6247952 0.6760055 0.7020303 0.7973424 0.7979041 0.8213482 0.8306019 0.8496720 0.8980223 0.9064292 0.9090060 0.9248152 0.9326743 0.9568834 0.9588418 1.0003662 1.0527921 1.0581336 1.0678952 1.1174175 1.1231456 1.1328259 1.1355423 1.1396020 1.1458567 1.1490146 1.1503262 1.1571283 1.1719647 1.1739613 1.1905200 1.1918107 1.1969726 1.2266380 1.2344192 1.2405737 1.2804206 1.3240261 1.3246574 1.3254652 1.3392187 1.3923292 1.4169359 1.4200011 1.4283998 1.4627945 1.5264716 1.5337014 1.5723338 1.5729771 1.5859000 1.6381419 1.6581405 1.6631197 1.6745798 1.7300207 1.7499044 1.7644324 1.7761553 1.8075689 1.8244414 1.8476287 1.8525727 1.8790935 1.8838709 1.9288884 1.9469934 1.9579770 1.9695742 1.9789660 1.9836615 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1381 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1381 128 allocate hpanel 1.3 MB dimensions 1381 128 allocate spanelus 1.3 MB dimensions 1381 128 allocate slen 1.3 MB dimensions 1381 128 allocate x2 1.3 MB dimensions 1381 128 allocate legendre 17.5 MB dimensions 1381 13 128 allocate al,bl (row) 0.5 MB dimensions 1381 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1381 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1381 4 allocate phsc 0.0 MB dimensions 1381 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5852.865 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 5487.061 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 2473.042 Mflops Seclr4(Backtransform (CPU)) : 0.040 1692.605 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.33333 0.27273 0.00000 136 MATRIX SIZE 1381 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3818932 -3.3815483 -3.3798408 -3.3794508 -3.3781314 -3.3778243 -3.3769303 -3.3765869 -3.3719497 -3.3715783 -3.3715378 -3.3711794 -2.0353993 -2.0353731 -2.0353676 -2.0353598 -2.0352631 -2.0352197 -2.0351578 -2.0351286 -2.0351245 -2.0350771 -2.0350261 -2.0350192 -2.0343428 -2.0343265 -2.0342967 -2.0342758 -2.0341134 -2.0340863 -2.0340764 -2.0340287 -1.4852531 -1.4821201 -0.4512366 -0.4408135 -0.4073972 -0.3948301 -0.3943449 -0.3764888 -0.2786908 -0.2525559 -0.2306744 -0.2294262 0.1907956 0.2104293 0.2140757 0.2556396 0.2793720 0.2907883 0.2990512 0.3034030 0.3061480 0.3153110 0.3300829 0.3357028 0.3587008 0.3815790 0.3820050 0.4104957 0.4226729 0.4298518 0.4378723 0.4384674 0.4423584 0.4429865 0.4431166 0.4474691 0.5117180 0.5312336 0.5528950 0.5799761 0.5886637 0.5949324 0.6340678 0.6529145 0.7218291 0.7363533 0.8303550 0.8351758 0.8429734 0.8559642 0.9159054 0.9185563 0.9189582 0.9235643 0.9464354 0.9847300 0.9940199 1.0160275 1.0211039 1.0214965 1.0320701 1.0477941 1.0698876 1.0836737 1.0852101 1.0934367 1.0978483 1.1198269 1.1560024 1.1661489 1.1748240 1.1791970 1.1859039 1.2190500 1.2419212 1.2476487 1.2492235 1.2513031 1.2530643 1.2796357 1.2814472 1.2873211 1.2946636 1.3750251 1.3960802 1.4562841 1.5098854 1.5391913 1.5513337 1.5678272 1.5753376 1.5897510 1.6135493 1.6464122 1.6567426 1.6723092 1.6828513 1.6961500 1.7033517 1.7352760 1.7881640 1.7949795 1.8371773 1.8508271 1.8695040 1.8875862 1.8995343 1.9275377 1.9451431 1.9556518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5827.473 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 5463.256 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 2462.313 Mflops Seclr4(Backtransform (CPU)) : 0.050 1359.673 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.41667 0.27273 0.08333 137 MATRIX SIZE 1379 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3818346 -3.3816064 -3.3791559 -3.3787772 -3.3780868 -3.3778697 -3.3776080 -3.3772570 -3.3719088 -3.3715781 -3.3715429 -3.3712164 -2.0353914 -2.0353775 -2.0353571 -2.0353534 -2.0352790 -2.0352143 -2.0351640 -2.0351242 -2.0351160 -2.0350468 -2.0350382 -2.0350276 -2.0343293 -2.0343274 -2.0343006 -2.0342860 -2.0341081 -2.0341040 -2.0340762 -2.0340366 -1.4844799 -1.4828547 -0.4517962 -0.4472704 -0.4033000 -0.3985742 -0.3877786 -0.3785574 -0.2666863 -0.2603863 -0.2353052 -0.2260519 0.1973157 0.2052922 0.2169194 0.2586691 0.2713752 0.2953632 0.2989527 0.3023741 0.3065273 0.3139082 0.3225585 0.3338357 0.3661415 0.3784791 0.3908394 0.4158099 0.4163586 0.4301139 0.4347127 0.4362892 0.4382379 0.4383296 0.4424944 0.4473740 0.5216344 0.5297340 0.5723372 0.5837746 0.5933127 0.6132419 0.6197138 0.6442381 0.6940668 0.7394597 0.8237812 0.8259059 0.8577783 0.8664443 0.8979300 0.8997562 0.9036333 0.9314660 0.9468027 0.9799515 0.9851605 1.0034183 1.0184349 1.0264275 1.0426157 1.0460656 1.0685909 1.0877040 1.1049264 1.1134541 1.1317828 1.1357177 1.1506313 1.1726311 1.1727436 1.1828735 1.1918909 1.2029750 1.2349207 1.2446483 1.2459964 1.2555662 1.2611196 1.2679501 1.2890456 1.2961657 1.3141427 1.3636518 1.4322673 1.4436957 1.4721961 1.4815057 1.4942087 1.5292438 1.5508214 1.5727917 1.6313268 1.6547945 1.6618829 1.6769787 1.6928418 1.7181263 1.7486915 1.7538169 1.7739973 1.8124536 1.8437576 1.8636230 1.8807204 1.8845607 1.9079095 1.9131569 1.9320201 1.9557900 1.9631146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 5463.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 5579.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 2445.094 Mflops Seclr4(Backtransform (CPU)) : 0.040 1711.477 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.50000 0.27273 0.16667 138 MATRIX SIZE 1379 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3818045 -3.3816367 -3.3785811 -3.3782130 -3.3781958 -3.3780509 -3.3778910 -3.3778194 -3.3718910 -3.3715958 -3.3715270 -3.3712318 -2.0353974 -2.0353663 -2.0353517 -2.0353404 -2.0352735 -2.0352229 -2.0351514 -2.0351245 -2.0350856 -2.0350748 -2.0350402 -2.0350322 -2.0343277 -2.0343271 -2.0343022 -2.0342829 -2.0341121 -2.0341016 -2.0340601 -2.0340476 -1.4836625 -1.4836561 -0.4512405 -0.4497861 -0.4035431 -0.3995456 -0.3824956 -0.3823696 -0.2660549 -0.2567585 -0.2386180 -0.2238463 0.1955989 0.2039221 0.2203465 0.2408995 0.2841207 0.2960263 0.3010490 0.3031002 0.3078360 0.3153796 0.3187208 0.3317342 0.3725080 0.3726413 0.4015367 0.4057182 0.4226974 0.4275930 0.4315010 0.4319030 0.4376486 0.4379978 0.4390727 0.4538974 0.5322361 0.5388369 0.5794438 0.5860551 0.5978127 0.6070865 0.6312293 0.6336457 0.6774364 0.7351315 0.8179944 0.8209243 0.8463295 0.8653019 0.8703457 0.8958152 0.9005588 0.9058784 0.9433551 0.9554100 0.9836385 1.0138855 1.0245219 1.0351826 1.0486555 1.0769951 1.1033591 1.1100685 1.1220866 1.1383555 1.1397748 1.1517045 1.1677233 1.1677635 1.1782811 1.1849215 1.1863105 1.2033759 1.2178039 1.2400819 1.2462058 1.2587786 1.2640517 1.2747418 1.2955447 1.3017345 1.3538713 1.3578213 1.4100807 1.4154050 1.4270004 1.4440140 1.4779635 1.4832503 1.5179760 1.5645535 1.6132497 1.6402413 1.6563455 1.6897602 1.7030651 1.7424303 1.7680061 1.7818514 1.8042636 1.8156136 1.8164474 1.8668121 1.8827745 1.8925325 1.9081977 1.9393476 1.9586995 1.9617957 1.9947476 1.9950393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5751.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 5506.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 2447.548 Mflops Seclr4(Backtransform (CPU)) : 0.040 1684.834 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.58333 0.27273 0.25000 139 MATRIX SIZE 1373 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3818354 -3.3816056 -3.3791548 -3.3787769 -3.3780861 -3.3778696 -3.3776067 -3.3772569 -3.3719080 -3.3715780 -3.3715426 -3.3712161 -2.0354164 -2.0353503 -2.0353337 -2.0353289 -2.0352403 -2.0352293 -2.0351402 -2.0351251 -2.0351107 -2.0350491 -2.0350487 -2.0350212 -2.0343213 -2.0343155 -2.0342921 -2.0342794 -2.0341181 -2.0340969 -2.0340544 -2.0340482 -1.4844713 -1.4828584 -0.4526316 -0.4453048 -0.4090893 -0.3964210 -0.3878757 -0.3784565 -0.2699392 -0.2515321 -0.2375998 -0.2243624 0.1898725 0.2114548 0.2227372 0.2231264 0.2934699 0.2948143 0.3000019 0.3057734 0.3087306 0.3142509 0.3255237 0.3300792 0.3651056 0.3766259 0.3954910 0.4109445 0.4191924 0.4301940 0.4303492 0.4337394 0.4368344 0.4390207 0.4411509 0.4593303 0.5309733 0.5569084 0.5689768 0.5833129 0.5973083 0.6036684 0.6116241 0.6500972 0.6844429 0.7339940 0.8045779 0.8267138 0.8353468 0.8501151 0.8504102 0.8779995 0.8804326 0.9227841 0.9238898 0.9717565 0.9882824 1.0205107 1.0309818 1.0631403 1.0707095 1.1091155 1.1140070 1.1227443 1.1259358 1.1384918 1.1513680 1.1520523 1.1661534 1.1713680 1.1795520 1.1859487 1.1910773 1.2061705 1.2089025 1.2415758 1.2477565 1.2587303 1.2638011 1.2800826 1.2894587 1.3193402 1.3522062 1.3655664 1.3764262 1.3992159 1.3993063 1.4480199 1.4555918 1.4939047 1.5003039 1.5672910 1.6025130 1.6199006 1.6486268 1.6832737 1.7114637 1.7199089 1.7613985 1.7862640 1.8061873 1.8080952 1.8464948 1.8636896 1.8890743 1.9207912 1.9366040 1.9526671 1.9627516 1.9719195 1.9902601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5764.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 5639.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 2336.884 Mflops Seclr4(Backtransform (CPU)) : 0.040 1687.289 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.66667 0.27273 0.33333 140 MATRIX SIZE 1374 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3818927 -3.3815478 -3.3798401 -3.3794509 -3.3781301 -3.3778231 -3.3769288 -3.3765869 -3.3719503 -3.3715785 -3.3715380 -3.3711796 -2.0354365 -2.0353759 -2.0353191 -2.0353177 -2.0352389 -2.0352349 -2.0351423 -2.0351234 -2.0351203 -2.0350693 -2.0350068 -2.0350008 -2.0343454 -2.0343002 -2.0342883 -2.0342746 -2.0341277 -2.0340815 -2.0340746 -2.0340204 -1.4852433 -1.4821214 -0.4515297 -0.4386982 -0.4142543 -0.3944268 -0.3940729 -0.3764515 -0.2737874 -0.2486722 -0.2352201 -0.2260562 0.1894495 0.2077120 0.2208601 0.2239181 0.2906643 0.2995983 0.3005519 0.3029094 0.3064326 0.3199125 0.3322383 0.3324423 0.3573807 0.3773051 0.3873036 0.4110698 0.4167755 0.4305208 0.4337612 0.4387717 0.4406918 0.4435144 0.4454784 0.4628141 0.5217436 0.5518198 0.5620819 0.5761493 0.5898934 0.5933534 0.6115152 0.6653519 0.6940384 0.7447656 0.7920146 0.8225090 0.8274757 0.8506836 0.8538725 0.8670923 0.8835132 0.8935534 0.9400512 0.9975372 1.0142672 1.0184560 1.0478214 1.0728040 1.0935405 1.1046480 1.1095085 1.1253503 1.1344579 1.1348230 1.1381493 1.1522054 1.1616528 1.1657279 1.1708578 1.1796734 1.1858089 1.2091113 1.2187160 1.2383841 1.2419434 1.2527213 1.2572957 1.2771064 1.2798342 1.3289109 1.3342014 1.3431914 1.3853884 1.4197362 1.4260314 1.4520190 1.4928692 1.5007283 1.5151014 1.5773516 1.5882820 1.6271303 1.6430554 1.6534451 1.6844465 1.7084615 1.7429995 1.7805468 1.8151355 1.8234717 1.8307849 1.8546314 1.8790454 1.9357094 1.9430521 1.9694131 1.9812498 1.9825273 1.9877315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6176.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 5639.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 2506.224 Mflops Seclr4(Backtransform (CPU)) : 0.040 1687.289 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.75000 0.27273 0.41667 141 MATRIX SIZE 1374 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3819492 -3.3814907 -3.3804358 -3.3800363 -3.3781765 -3.3777777 -3.3763399 -3.3760069 -3.3719956 -3.3716207 -3.3714933 -3.3711373 -2.0354445 -2.0353672 -2.0353119 -2.0352960 -2.0352627 -2.0352288 -2.0351625 -2.0351285 -2.0351171 -2.0350683 -2.0349801 -2.0349497 -2.0343269 -2.0343067 -2.0343052 -2.0342888 -2.0341137 -2.0340876 -2.0340753 -2.0340271 -1.4859159 -1.4814984 -0.4481708 -0.4307702 -0.4178658 -0.4017712 -0.3926190 -0.3768176 -0.2796093 -0.2455013 -0.2343044 -0.2263035 0.1920731 0.1952636 0.2205893 0.2333254 0.2881282 0.2972058 0.3022301 0.3036002 0.3041164 0.3233768 0.3383707 0.3386528 0.3503074 0.3749585 0.3833098 0.4043247 0.4204970 0.4281805 0.4379718 0.4435709 0.4439369 0.4503962 0.4534992 0.4635378 0.5091379 0.5330362 0.5580496 0.5696676 0.5796369 0.5837706 0.6206781 0.6681332 0.7009871 0.7664037 0.7859870 0.8151107 0.8342922 0.8366808 0.8582661 0.8777660 0.8966072 0.9089232 0.9540566 0.9977021 1.0185314 1.0391858 1.0447929 1.0624945 1.0916799 1.0984789 1.1110735 1.1150246 1.1173077 1.1231252 1.1270177 1.1409382 1.1576112 1.1718704 1.1748281 1.1774049 1.1997748 1.2049359 1.2214465 1.2279791 1.2418786 1.2510988 1.2518304 1.2812247 1.2844452 1.2970367 1.3289927 1.3716068 1.3822059 1.4081391 1.4875199 1.4889964 1.5019309 1.5133263 1.5333513 1.5877234 1.5981193 1.6258811 1.6449270 1.6542708 1.6798237 1.6969598 1.7345624 1.7737113 1.7791637 1.8247503 1.8452018 1.8459132 1.8635924 1.9113092 1.9219369 1.9521958 1.9648517 1.9693717 1.9714236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1381 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1381 128 allocate hpanel 1.3 MB dimensions 1381 128 allocate spanelus 1.3 MB dimensions 1381 128 allocate slen 1.3 MB dimensions 1381 128 allocate x2 1.3 MB dimensions 1381 128 allocate legendre 17.5 MB dimensions 1381 13 128 allocate al,bl (row) 0.5 MB dimensions 1381 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1381 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1381 4 allocate phsc 0.0 MB dimensions 1381 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5852.865 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 5603.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 1995.295 Mflops Seclr4(Backtransform (CPU)) : 0.050 1373.156 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.4 K= 0.83333 0.27273 0.50000 142 MATRIX SIZE 1381 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3819954 -3.3814467 -3.3808957 -3.3804887 -3.3782132 -3.3777401 -3.3758856 -3.3755615 -3.3720339 -3.3716558 -3.3714567 -3.3711025 -2.0354687 -2.0353605 -2.0353210 -2.0352771 -2.0352746 -2.0352182 -2.0351775 -2.0351456 -2.0351308 -2.0350811 -2.0349778 -2.0349595 -2.0343509 -2.0343196 -2.0343101 -2.0343095 -2.0341207 -2.0340979 -2.0340761 -2.0340136 -1.4864385 -1.4810269 -0.4429471 -0.4248039 -0.4167668 -0.4097444 -0.3917485 -0.3799396 -0.2874129 -0.2437764 -0.2329103 -0.2239790 0.1859177 0.1930946 0.2150751 0.2442158 0.2868598 0.2929908 0.2996658 0.3068957 0.3086673 0.3242165 0.3439175 0.3448132 0.3451418 0.3716608 0.3836777 0.3993072 0.4243333 0.4250890 0.4375582 0.4445714 0.4492850 0.4562291 0.4597749 0.4648443 0.5009931 0.5222173 0.5559940 0.5627994 0.5664884 0.5790124 0.6259206 0.6623417 0.7043256 0.7917469 0.7949342 0.8114906 0.8279338 0.8304818 0.8638654 0.9035921 0.9138835 0.9367732 0.9549248 0.9705014 0.9961909 1.0147282 1.0483333 1.0625795 1.0850513 1.0970772 1.0992929 1.1107971 1.1235276 1.1278692 1.1312884 1.1444053 1.1520982 1.1690217 1.1718343 1.1740920 1.1846213 1.2208084 1.2334329 1.2337021 1.2430775 1.2492376 1.2603645 1.2729332 1.2770846 1.2996036 1.3400370 1.3727990 1.3926310 1.4137094 1.4568965 1.4908881 1.5093187 1.5140712 1.5552736 1.5976253 1.6234740 1.6385285 1.6627512 1.6796812 1.6925792 1.7136137 1.7385769 1.7475169 1.7906217 1.8060276 1.8248006 1.8429833 1.8652417 1.8668866 1.9090528 1.9248131 1.9303091 1.9498609 1.9713938 1.9982234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1382 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1382 128 allocate hpanel 1.3 MB dimensions 1382 128 allocate spanelus 1.3 MB dimensions 1382 128 allocate slen 1.3 MB dimensions 1382 128 allocate x2 1.3 MB dimensions 1382 128 allocate legendre 17.5 MB dimensions 1382 13 128 allocate al,bl (row) 0.5 MB dimensions 1382 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1382 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1382 4 allocate phsc 0.0 MB dimensions 1382 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 5175.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 4713.420 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 1933.711 Mflops Seclr4(Backtransform (CPU)) : 0.040 1718.932 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 2.6 K= 0.91667 0.27273 0.58333 143 MATRIX SIZE 1382 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3820249 -3.3814175 -3.3811845 -3.3807738 -3.3782378 -3.3777170 -3.3756001 -3.3752818 -3.3720584 -3.3716796 -3.3714307 -3.3710787 -2.0354592 -2.0353512 -2.0353482 -2.0352672 -2.0352517 -2.0352062 -2.0351735 -2.0351449 -2.0351358 -2.0350911 -2.0350027 -2.0349650 -2.0343860 -2.0343216 -2.0343165 -2.0342672 -2.0341342 -2.0341017 -2.0340687 -2.0340087 -1.4867706 -1.4807334 -0.4365461 -0.4236653 -0.4177709 -0.4090515 -0.3912488 -0.3855889 -0.2950064 -0.2447748 -0.2297106 -0.2202942 0.1798282 0.1900094 0.2085994 0.2519306 0.2871867 0.2901607 0.2982276 0.3120150 0.3133096 0.3229795 0.3400753 0.3491789 0.3510361 0.3692646 0.3866729 0.3957764 0.4194848 0.4289356 0.4365086 0.4411905 0.4525597 0.4601390 0.4615692 0.4692214 0.5013994 0.5232268 0.5419415 0.5524899 0.5765171 0.5768171 0.6215332 0.6583757 0.7089956 0.8003659 0.8049306 0.8104790 0.8322072 0.8369377 0.8858651 0.8932049 0.9213800 0.9308210 0.9450977 0.9600746 0.9639224 0.9943969 1.0526708 1.0712770 1.0961635 1.0995139 1.1005846 1.1163688 1.1243929 1.1377269 1.1414295 1.1464924 1.1525394 1.1643962 1.1661542 1.1713291 1.1864169 1.2122024 1.2264589 1.2371477 1.2485795 1.2535965 1.2702244 1.2706372 1.2976648 1.3204004 1.3262289 1.3891061 1.3964894 1.4010438 1.4225774 1.4686554 1.4828474 1.5180530 1.5735509 1.5995594 1.6229382 1.6495824 1.6587507 1.7182903 1.7232561 1.7282654 1.7603562 1.7679620 1.7689768 1.8062260 1.8097096 1.8299750 1.8706448 1.8763161 1.8956316 1.9170303 1.9263745 1.9350652 1.9808775 1.9876187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 5153.082 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 1968.593 Mflops Seclr4(Backtransform (CPU)) : 0.050 1371.168 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 2.6 K= 1.00000 0.27273 0.66667 144 MATRIX SIZE 1380 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3820347 -3.3814065 -3.3812835 -3.3808694 -3.3782467 -3.3777087 -3.3755033 -3.3751868 -3.3720668 -3.3716879 -3.3714214 -3.3710706 -2.0354632 -2.0353446 -2.0353430 -2.0352783 -2.0352265 -2.0352115 -2.0351778 -2.0351428 -2.0351221 -2.0350897 -2.0349992 -2.0349678 -2.0344071 -2.0343228 -2.0343026 -2.0342934 -2.0341381 -2.0341104 -2.0340766 -2.0340109 -1.4868858 -1.4806342 -0.4319999 -0.4229217 -0.4223206 -0.4040766 -0.3909643 -0.3900150 -0.3000727 -0.2457637 -0.2277747 -0.2172227 0.1767565 0.1861981 0.2039425 0.2558918 0.2867742 0.2905853 0.2981846 0.3119515 0.3180213 0.3227756 0.3383374 0.3516283 0.3547477 0.3681852 0.3883716 0.3949667 0.4142412 0.4319692 0.4364658 0.4377116 0.4531327 0.4614907 0.4625611 0.4705106 0.5055007 0.5333364 0.5354915 0.5421309 0.5765684 0.5874255 0.6149813 0.6604012 0.7166906 0.7987203 0.7992635 0.8138372 0.8407987 0.8480342 0.8687795 0.9016081 0.9142478 0.9206533 0.9390954 0.9428070 0.9512423 1.0014789 1.0525653 1.0796487 1.0883361 1.0920802 1.1210931 1.1238360 1.1257669 1.1401549 1.1445184 1.1521065 1.1545716 1.1647670 1.1695301 1.1716093 1.1967583 1.2055325 1.2063788 1.2398611 1.2530338 1.2574349 1.2645318 1.2922840 1.3128633 1.3262914 1.3407476 1.3430861 1.3770954 1.4189140 1.4238484 1.4523352 1.4660621 1.5066004 1.5809755 1.5848379 1.6203311 1.6546744 1.6821750 1.7071247 1.7269537 1.7415846 1.7578004 1.7614808 1.7941426 1.8117105 1.8229951 1.8433939 1.8691508 1.8929573 1.9022700 1.9241256 1.9367547 1.9442060 1.9645643 1.9801300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 4751.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 4664.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 1954.839 Mflops Seclr4(Backtransform (CPU)) : 0.050 1330.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 2.5 K= 0.33333 0.36364 0.00000 145 MATRIX SIZE 1369 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3812014 -3.3808650 -3.3797707 -3.3795215 -3.3788156 -3.3785001 -3.3768665 -3.3766482 -3.3718825 -3.3716458 -3.3714726 -3.3712449 -2.0353929 -2.0353809 -2.0353534 -2.0353269 -2.0352215 -2.0351978 -2.0351889 -2.0351359 -2.0351273 -2.0350550 -2.0350249 -2.0350162 -2.0343355 -2.0342939 -2.0342843 -2.0342735 -2.0340996 -2.0340764 -2.0340551 -2.0340031 -1.4846523 -1.4826645 -0.4554182 -0.4490378 -0.4035850 -0.3953407 -0.3866049 -0.3750169 -0.2668941 -0.2517984 -0.2369633 -0.2357614 0.1869291 0.2080330 0.2216821 0.2661037 0.2677306 0.2922225 0.3011560 0.3032599 0.3061807 0.3121507 0.3288834 0.3295037 0.3675238 0.3832895 0.3892938 0.4170253 0.4197391 0.4298889 0.4300387 0.4338912 0.4350436 0.4374939 0.4393706 0.4428116 0.5222819 0.5255586 0.5790128 0.5963611 0.5981858 0.6090388 0.6237947 0.6462394 0.7142213 0.7368415 0.8208004 0.8271731 0.8360410 0.8596488 0.9066230 0.9150392 0.9287779 0.9296386 0.9418193 0.9833244 0.9903742 0.9912915 1.0145233 1.0177315 1.0354085 1.0484520 1.0540631 1.0782480 1.0830730 1.0896944 1.0991038 1.1176268 1.1606959 1.1752492 1.1780293 1.1841253 1.1924873 1.2014002 1.2444586 1.2452099 1.2561014 1.2580096 1.2611751 1.2766994 1.2801077 1.3151844 1.3257855 1.3457961 1.4055263 1.4407516 1.4930644 1.5234533 1.5322775 1.5434044 1.5855296 1.6196364 1.6259739 1.6333221 1.6609689 1.6636973 1.6723653 1.7060819 1.7152123 1.7334894 1.7833259 1.8064645 1.8281338 1.8368464 1.8913644 1.9006292 1.9117315 1.9471919 1.9479600 1.9651530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 4751.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 4664.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 1954.839 Mflops Seclr4(Backtransform (CPU)) : 0.050 1330.654 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.5 K= 0.41667 0.36364 0.08333 146 MATRIX SIZE 1369 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3811455 -3.3809206 -3.3790900 -3.3788450 -3.3787666 -3.3785468 -3.3775453 -3.3773211 -3.3718418 -3.3716095 -3.3715121 -3.3712822 -2.0353940 -2.0353753 -2.0353582 -2.0353566 -2.0352295 -2.0351927 -2.0351703 -2.0351400 -2.0350882 -2.0350483 -2.0350409 -2.0350394 -2.0343111 -2.0343002 -2.0342976 -2.0342717 -2.0341059 -2.0340868 -2.0340417 -2.0340255 -1.4841514 -1.4831203 -0.4574321 -0.4546639 -0.4005805 -0.3973843 -0.3806748 -0.3746211 -0.2596416 -0.2567910 -0.2430831 -0.2296711 0.1895873 0.2000231 0.2244460 0.2544451 0.2803105 0.2952212 0.3028259 0.3057818 0.3070692 0.3108924 0.3225813 0.3247518 0.3758809 0.3872794 0.3929545 0.4162578 0.4197010 0.4257278 0.4258116 0.4282329 0.4285930 0.4346226 0.4405715 0.4436155 0.5265359 0.5317783 0.5976896 0.6034945 0.6062648 0.6175994 0.6207679 0.6400114 0.6902355 0.7276976 0.8106125 0.8222552 0.8304182 0.8769710 0.8839779 0.8900558 0.9209277 0.9492690 0.9497914 0.9615232 0.9789674 1.0140088 1.0157288 1.0289525 1.0438072 1.0596979 1.0617930 1.0731987 1.0813098 1.1065057 1.1074384 1.1383433 1.1576553 1.1809328 1.1826465 1.1829433 1.1841865 1.1913322 1.2342481 1.2442140 1.2591483 1.2605439 1.2641945 1.2695178 1.2781166 1.3088785 1.3494469 1.3545848 1.3912694 1.4443666 1.4844670 1.5124222 1.5253597 1.5488587 1.5650887 1.5866259 1.5948885 1.6183364 1.6332768 1.6716535 1.6795156 1.7157211 1.7208091 1.7629231 1.7651033 1.7852362 1.8035670 1.8502311 1.8948410 1.8995090 1.9165104 1.9500074 1.9556249 1.9864585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 4511.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 4675.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 2090.531 Mflops Seclr4(Backtransform (CPU)) : 0.050 1332.599 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.4 K= 0.50000 0.36364 0.16667 147 MATRIX SIZE 1370 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3811173 -3.3809496 -3.3787446 -3.3785968 -3.3784886 -3.3782796 -3.3781152 -3.3778861 -3.3718243 -3.3715934 -3.3715292 -3.3712982 -2.0353941 -2.0353805 -2.0353569 -2.0353535 -2.0352346 -2.0352020 -2.0351625 -2.0351283 -2.0350710 -2.0350689 -2.0350498 -2.0350444 -2.0343185 -2.0343047 -2.0342987 -2.0342813 -2.0341031 -2.0340964 -2.0340436 -2.0340296 -1.4836287 -1.4836248 -0.4575994 -0.4566871 -0.4006276 -0.3981399 -0.3766209 -0.3765890 -0.2652477 -0.2534705 -0.2417354 -0.2257054 0.1927464 0.1931255 0.2245181 0.2399435 0.2931898 0.3007112 0.3010024 0.3082067 0.3083207 0.3129404 0.3160784 0.3233760 0.3821758 0.3828906 0.4038861 0.4057857 0.4213422 0.4238257 0.4251799 0.4255850 0.4292799 0.4297187 0.4387620 0.4487586 0.5328529 0.5507152 0.5959461 0.5992993 0.6082172 0.6153427 0.6299955 0.6443142 0.6756394 0.7175672 0.8043404 0.8080898 0.8333958 0.8604493 0.8670584 0.8815304 0.9126764 0.9302812 0.9489190 0.9500066 0.9818219 1.0040930 1.0318923 1.0501808 1.0532132 1.0560375 1.0864295 1.0977481 1.1122385 1.1263946 1.1497393 1.1508133 1.1522124 1.1733280 1.1821218 1.1839641 1.1844951 1.2040373 1.2216528 1.2396783 1.2577583 1.2611653 1.2697381 1.2723421 1.2870643 1.2939084 1.3560801 1.3655067 1.3777522 1.4089613 1.4648598 1.4691134 1.5007738 1.5389204 1.5417159 1.5550253 1.5937775 1.6134087 1.6502462 1.6688877 1.6699391 1.7098294 1.7185233 1.7539996 1.7959702 1.7971715 1.8020772 1.8671105 1.8925962 1.9042576 1.9432217 1.9573234 1.9761500 1.9977543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1361 allocate HS 14.1 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1361 128 allocate hpanel 1.3 MB dimensions 1361 128 allocate spanelus 1.3 MB dimensions 1361 128 allocate slen 1.3 MB dimensions 1361 128 allocate x2 1.3 MB dimensions 1361 128 allocate legendre 17.3 MB dimensions 1361 13 128 allocate al,bl (row) 0.5 MB dimensions 1361 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1361 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1361 4 allocate phsc 0.0 MB dimensions 1361 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6002.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5602.242 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 2565.912 Mflops Seclr4(Backtransform (CPU)) : 0.050 1315.148 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 0.58333 0.36364 0.25000 148 MATRIX SIZE 1361 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3811467 -3.3809203 -3.3790883 -3.3788449 -3.3787663 -3.3785460 -3.3775437 -3.3773210 -3.3718405 -3.3716089 -3.3715111 -3.3712818 -2.0354054 -2.0353663 -2.0353316 -2.0353128 -2.0352169 -2.0351949 -2.0351519 -2.0351180 -2.0350879 -2.0350447 -2.0350416 -2.0350358 -2.0343076 -2.0342977 -2.0342783 -2.0342762 -2.0341042 -2.0340891 -2.0340347 -2.0340289 -1.4841451 -1.4831217 -0.4577690 -0.4532317 -0.4046786 -0.3964949 -0.3806988 -0.3746059 -0.2684945 -0.2550447 -0.2356756 -0.2247055 0.1898919 0.1994983 0.2243941 0.2260236 0.2977238 0.3016092 0.3059000 0.3059186 0.3098015 0.3103916 0.3192148 0.3236989 0.3744888 0.3862565 0.3950505 0.4122242 0.4222004 0.4255226 0.4263834 0.4273750 0.4292288 0.4316941 0.4380556 0.4533490 0.5367335 0.5732831 0.5889363 0.5914885 0.5948934 0.6059606 0.6139569 0.6648435 0.6794689 0.7141648 0.7825087 0.8218244 0.8424154 0.8466976 0.8575421 0.8795559 0.8810278 0.9205116 0.9289242 0.9611617 0.9951986 0.9980590 1.0517173 1.0614396 1.0759679 1.0856084 1.1026330 1.1056442 1.1265352 1.1304421 1.1543255 1.1551969 1.1625476 1.1798583 1.1841564 1.1863779 1.1876566 1.2000044 1.2236269 1.2288976 1.2605302 1.2614069 1.2695112 1.2740920 1.3016894 1.3064768 1.3380755 1.3508413 1.3755254 1.3863148 1.4133802 1.4760320 1.4936641 1.5072587 1.5432107 1.5558724 1.5742374 1.6167667 1.6374769 1.6504754 1.6773992 1.7116963 1.7161452 1.7653992 1.7885519 1.8208617 1.8557483 1.8763940 1.8932043 1.9075203 1.9512818 1.9639832 1.9855359 1.9867253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5739.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 5494.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 2425.005 Mflops Seclr4(Backtransform (CPU)) : 0.050 1345.905 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.66667 0.36364 0.33333 149 MATRIX SIZE 1372 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3812025 -3.3808650 -3.3797694 -3.3795208 -3.3788145 -3.3785001 -3.3768660 -3.3766492 -3.3718819 -3.3716471 -3.3714720 -3.3712452 -2.0354247 -2.0353834 -2.0353250 -2.0353063 -2.0352161 -2.0352143 -2.0351428 -2.0351401 -2.0351220 -2.0350571 -2.0350290 -2.0350233 -2.0343150 -2.0342936 -2.0342806 -2.0342805 -2.0341219 -2.0341001 -2.0340495 -2.0340292 -1.4846445 -1.4826638 -0.4552802 -0.4473166 -0.4087997 -0.3956799 -0.3865909 -0.3750041 -0.2706219 -0.2548910 -0.2321553 -0.2257541 0.1927277 0.2098472 0.2137939 0.2246007 0.2939135 0.3017544 0.3018554 0.3060980 0.3076337 0.3151002 0.3252382 0.3256865 0.3661661 0.3843786 0.3877178 0.4145531 0.4170049 0.4290218 0.4322590 0.4339713 0.4356016 0.4363669 0.4388648 0.4569840 0.5322493 0.5702978 0.5703901 0.5833499 0.5952002 0.6014028 0.6030048 0.6659969 0.6910337 0.7211417 0.7846645 0.8286130 0.8435391 0.8524403 0.8547112 0.8771920 0.8808906 0.8974367 0.9177339 0.9876540 0.9997602 1.0087557 1.0541705 1.0862818 1.0869548 1.0992201 1.1062368 1.1152184 1.1258743 1.1327833 1.1412628 1.1525884 1.1716668 1.1735077 1.1779249 1.1819433 1.1825247 1.1994576 1.2121689 1.2203746 1.2535864 1.2605684 1.2638048 1.2728120 1.3051029 1.3203420 1.3206684 1.3459488 1.3816177 1.3966440 1.4340301 1.4513691 1.4867492 1.5203450 1.5292630 1.5704504 1.5782978 1.5996044 1.6322483 1.6479144 1.6832021 1.7242315 1.7268695 1.7754844 1.7953932 1.8359147 1.8620070 1.8687253 1.8871932 1.9238893 1.9462997 1.9548792 1.9843613 1.9850713 1.9997562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5789.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 5663.664 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 2463.627 Mflops Seclr4(Backtransform (CPU)) : 0.040 1704.038 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.75000 0.36364 0.41667 150 MATRIX SIZE 1376 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3812570 -3.3808111 -3.3803629 -3.3801095 -3.3788622 -3.3784529 -3.3762781 -3.3760676 -3.3719269 -3.3716889 -3.3714280 -3.3712024 -2.0354253 -2.0353896 -2.0353102 -2.0353010 -2.0352309 -2.0351996 -2.0351713 -2.0351432 -2.0351286 -2.0350689 -2.0350227 -2.0350107 -2.0343225 -2.0343111 -2.0343051 -2.0343036 -2.0341140 -2.0341056 -2.0340511 -2.0340281 -1.4850847 -1.4822820 -0.4504038 -0.4394031 -0.4121721 -0.3955179 -0.3940004 -0.3780349 -0.2735969 -0.2533231 -0.2309633 -0.2264454 0.1973173 0.2056531 0.2191594 0.2281022 0.2907552 0.2958739 0.2984075 0.3029477 0.3058002 0.3198626 0.3291453 0.3327236 0.3584535 0.3775205 0.3868960 0.4117091 0.4159299 0.4312072 0.4366703 0.4371155 0.4426425 0.4427002 0.4462283 0.4587471 0.5235427 0.5488815 0.5582343 0.5722823 0.5886117 0.5953173 0.6141679 0.6525384 0.7075900 0.7379029 0.8001505 0.8216204 0.8321193 0.8500977 0.8585313 0.8845326 0.8939254 0.9162229 0.9285700 0.9942773 1.0083473 1.0090782 1.0661201 1.0663422 1.0808515 1.0946513 1.1034302 1.1076285 1.1226662 1.1259928 1.1385317 1.1589315 1.1623299 1.1673487 1.1673541 1.1768465 1.1926327 1.2126201 1.2214901 1.2259571 1.2460054 1.2498647 1.2549329 1.2746039 1.2764952 1.3106586 1.3342301 1.3539947 1.3906185 1.4167037 1.4364926 1.4651160 1.4872095 1.5000453 1.5232060 1.5943050 1.6010199 1.6072699 1.6522590 1.6733013 1.7157836 1.7167316 1.7331214 1.7674384 1.8010819 1.8352885 1.8492829 1.8607866 1.8708279 1.9105013 1.9416799 1.9439161 1.9527171 1.9718886 1.9783461 1.9970416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 5439.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 5676.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 2451.615 Mflops Seclr4(Backtransform (CPU)) : 0.040 1694.665 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.83333 0.36364 0.50000 151 MATRIX SIZE 1377 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3813011 -3.3808222 -3.3807679 -3.3805605 -3.3789008 -3.3784147 -3.3758257 -3.3756209 -3.3719642 -3.3717242 -3.3713909 -3.3711663 -2.0354567 -2.0353676 -2.0353041 -2.0352762 -2.0352524 -2.0351856 -2.0351704 -2.0351388 -2.0351254 -2.0350714 -2.0350366 -2.0349977 -2.0343382 -2.0343121 -2.0343100 -2.0342930 -2.0341135 -2.0340910 -2.0340479 -2.0340264 -1.4854299 -1.4819965 -0.4436057 -0.4302883 -0.4140805 -0.4027077 -0.3954928 -0.3837251 -0.2782798 -0.2523153 -0.2298954 -0.2250658 0.1925478 0.2077052 0.2180863 0.2398968 0.2875795 0.2916710 0.2940260 0.3005628 0.3059533 0.3217713 0.3340104 0.3403535 0.3520439 0.3717696 0.3888022 0.4070019 0.4189895 0.4328760 0.4357587 0.4374123 0.4487276 0.4487343 0.4522963 0.4592613 0.5183930 0.5373787 0.5567219 0.5576704 0.5789222 0.5910902 0.6212502 0.6396423 0.7204496 0.7606149 0.8107829 0.8193974 0.8201155 0.8438551 0.8566997 0.8927821 0.9289268 0.9400820 0.9400902 0.9705157 0.9998244 1.0086415 1.0376933 1.0611148 1.0759226 1.0817850 1.1041479 1.1061272 1.1141844 1.1433581 1.1464503 1.1583514 1.1588608 1.1642701 1.1724139 1.1789466 1.2099225 1.2102474 1.2232594 1.2305020 1.2387861 1.2527052 1.2528562 1.2696480 1.2757680 1.2931678 1.3487535 1.3717261 1.3877780 1.3985755 1.4306553 1.4618779 1.4695633 1.4809409 1.5595026 1.6048454 1.6271248 1.6514830 1.6754420 1.7003014 1.7056366 1.7524159 1.7569283 1.7808912 1.7943481 1.8150348 1.8368096 1.8488515 1.8540312 1.8703776 1.9099715 1.9116390 1.9322235 1.9630374 1.9890287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6149.121 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5739.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 2531.991 Mflops Seclr4(Backtransform (CPU)) : 0.040 1682.381 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.91667 0.36364 0.58333 152 MATRIX SIZE 1372 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3813288 -3.3811093 -3.3808497 -3.3807368 -3.3789258 -3.3783896 -3.3755418 -3.3753392 -3.3719888 -3.3717482 -3.3713660 -3.3711425 -2.0354316 -2.0353633 -2.0352979 -2.0352522 -2.0352514 -2.0351869 -2.0351801 -2.0351385 -2.0351350 -2.0350787 -2.0350359 -2.0349771 -2.0343672 -2.0343027 -2.0342966 -2.0342733 -2.0341041 -2.0340951 -2.0340445 -2.0340133 -1.4856508 -1.4818206 -0.4357977 -0.4218938 -0.4135778 -0.4116906 -0.3954661 -0.3912984 -0.2833483 -0.2527884 -0.2279481 -0.2223314 0.1866524 0.2076647 0.2142083 0.2486916 0.2827995 0.2915154 0.2925775 0.2993433 0.3110804 0.3212916 0.3375405 0.3458186 0.3489640 0.3677199 0.3934718 0.4028924 0.4241865 0.4290845 0.4356299 0.4363374 0.4513769 0.4528072 0.4532986 0.4599278 0.5189772 0.5390898 0.5436112 0.5674483 0.5679803 0.5898637 0.6170554 0.6356883 0.7311223 0.7824362 0.7944131 0.8208781 0.8334336 0.8404258 0.8724105 0.8784366 0.9208738 0.9398618 0.9398903 0.9505726 0.9811387 1.0192749 1.0458775 1.0474179 1.0710249 1.0979858 1.1126819 1.1258800 1.1288469 1.1319399 1.1408920 1.1514555 1.1616726 1.1657622 1.1748064 1.1857649 1.1900047 1.2243061 1.2313572 1.2368806 1.2384157 1.2521240 1.2554576 1.2714721 1.2842260 1.3032578 1.3324733 1.3610998 1.3849151 1.3923550 1.4155995 1.4394345 1.4636537 1.4780891 1.5853866 1.6223786 1.6451883 1.6497527 1.6838422 1.7246800 1.7410485 1.7471981 1.7586363 1.7804752 1.7859867 1.8248974 1.8345814 1.8443085 1.8508579 1.8819173 1.9014951 1.9155856 1.9280339 1.9368709 1.9844755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5751.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 5626.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 2482.765 Mflops Seclr4(Backtransform (CPU)) : 0.050 1357.293 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 1.00000 0.36364 0.66667 153 MATRIX SIZE 1373 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3813392 -3.3812075 -3.3809459 -3.3807284 -3.3789344 -3.3783814 -3.3754454 -3.3752451 -3.3719971 -3.3717557 -3.3713568 -3.3711343 -2.0354389 -2.0353457 -2.0352896 -2.0352593 -2.0352533 -2.0351934 -2.0351862 -2.0351366 -2.0351348 -2.0350676 -2.0350332 -2.0349840 -2.0343755 -2.0343227 -2.0343061 -2.0342905 -2.0341014 -2.0340635 -2.0340356 -2.0340034 -1.4857280 -1.4817617 -0.4308100 -0.4182125 -0.4172039 -0.4111955 -0.3963492 -0.3952087 -0.2868012 -0.2532950 -0.2268697 -0.2202306 0.1827370 0.2049492 0.2106974 0.2520972 0.2805611 0.2912680 0.2930924 0.2997083 0.3173969 0.3202252 0.3391307 0.3449570 0.3520605 0.3657887 0.3975776 0.4009858 0.4245093 0.4280552 0.4336081 0.4370303 0.4516681 0.4538230 0.4542372 0.4585203 0.5223022 0.5381713 0.5436985 0.5665189 0.5764638 0.5900316 0.6073437 0.6422867 0.7403395 0.7902622 0.7910076 0.8195092 0.8339658 0.8504655 0.8589976 0.8864557 0.8976088 0.9055766 0.9318119 0.9503811 0.9952939 1.0064376 1.0492577 1.0574282 1.0769858 1.1010872 1.1127584 1.1219332 1.1448532 1.1457647 1.1475941 1.1481046 1.1603922 1.1674193 1.1674282 1.1780345 1.1988715 1.2201853 1.2238437 1.2408094 1.2509366 1.2519849 1.2644001 1.2762039 1.3094482 1.3165449 1.3170014 1.3429925 1.3467291 1.4023813 1.4272647 1.4286471 1.4408931 1.4678759 1.5982876 1.6057318 1.6557482 1.6825697 1.6948172 1.7093967 1.7333218 1.7393420 1.7556376 1.8038463 1.8046917 1.8099145 1.8219761 1.8615178 1.8800945 1.8823467 1.9004544 1.9333279 1.9461103 1.9579411 1.9822791 1.9954933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 141 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5739.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5869.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 2477.344 Mflops Seclr4(Backtransform (CPU)) : 0.040 1658.851 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.33333 0.45455 0.00000 154 MATRIX SIZE 1372 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3804159 -3.3800888 -3.3796935 -3.3796000 -3.3795981 -3.3792733 -3.3767955 -3.3767211 -3.3718048 -3.3717240 -3.3713979 -3.3713196 -2.0353866 -2.0353751 -2.0353489 -2.0353468 -2.0352277 -2.0352153 -2.0351585 -2.0351499 -2.0350897 -2.0350614 -2.0350399 -2.0350397 -2.0343285 -2.0343255 -2.0342844 -2.0342785 -2.0340983 -2.0340913 -2.0340396 -2.0340301 -1.4839821 -1.4833011 -0.4565461 -0.4543999 -0.3999081 -0.3970250 -0.3805514 -0.3765437 -0.2547290 -0.2489607 -0.2439325 -0.2438409 0.1897616 0.1979490 0.2359975 0.2521452 0.2804718 0.2926164 0.2972049 0.3050599 0.3064621 0.3075318 0.3272001 0.3274194 0.3760666 0.3820381 0.3992682 0.4107733 0.4237850 0.4270369 0.4281160 0.4306422 0.4307259 0.4328205 0.4378173 0.4393905 0.5265479 0.5278362 0.5957931 0.6020707 0.6025114 0.6113606 0.6268462 0.6393529 0.7194444 0.7289011 0.8128131 0.8138577 0.8534445 0.8753437 0.8947717 0.9013711 0.9165268 0.9379722 0.9502768 0.9542161 0.9969773 0.9979547 1.0019099 1.0190279 1.0222449 1.0324870 1.0382124 1.0654407 1.1001620 1.1116124 1.1283396 1.1412686 1.1552228 1.1712838 1.1713895 1.1804486 1.1813371 1.1834389 1.2452624 1.2458017 1.2594254 1.2622825 1.2673181 1.2783500 1.2822120 1.2965325 1.3587099 1.3844910 1.3917785 1.4368310 1.4767361 1.4802324 1.5043211 1.5330350 1.6118720 1.6198839 1.6244734 1.6461883 1.6496770 1.6620228 1.7006138 1.7274701 1.7310755 1.7530502 1.7846142 1.7888188 1.7966965 1.7991675 1.9014312 1.9185235 1.9236456 1.9242487 1.9483560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 141 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6108.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 5458.992 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 2478.963 Mflops Seclr4(Backtransform (CPU)) : 0.040 1651.604 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.41667 0.45455 0.08333 155 MATRIX SIZE 1369 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3803628 -3.3801402 -3.3795489 -3.3793333 -3.3790005 -3.3789228 -3.3774726 -3.3773946 -3.3717653 -3.3716855 -3.3714363 -3.3713575 -2.0353735 -2.0353701 -2.0353643 -2.0353572 -2.0352171 -2.0352056 -2.0351543 -2.0351513 -2.0350849 -2.0350576 -2.0350512 -2.0350487 -2.0343113 -2.0343038 -2.0342950 -2.0342909 -2.0341001 -2.0340952 -2.0340427 -2.0340312 -1.4837938 -1.4834406 -0.4599169 -0.4589870 -0.3983573 -0.3972183 -0.3759302 -0.3738234 -0.2569006 -0.2524604 -0.2442225 -0.2360285 0.1885456 0.1930282 0.2343536 0.2452259 0.2920305 0.2984577 0.3000995 0.3056990 0.3076896 0.3107741 0.3190377 0.3204739 0.3857667 0.3925508 0.3984129 0.4114762 0.4186559 0.4192874 0.4213755 0.4219020 0.4269353 0.4314192 0.4402604 0.4412187 0.5305404 0.5353396 0.5990355 0.6051982 0.6260847 0.6272689 0.6281216 0.6360208 0.6976329 0.7113342 0.7987768 0.8009381 0.8539368 0.8743539 0.8744904 0.8856730 0.9119802 0.9320747 0.9621251 0.9652082 0.9867129 1.0007165 1.0267835 1.0339465 1.0352902 1.0601664 1.0654906 1.0760302 1.0887851 1.0941080 1.1169082 1.1526875 1.1528426 1.1613910 1.1650147 1.1748894 1.1847305 1.1859385 1.2385386 1.2419061 1.2606292 1.2619112 1.2702406 1.2753952 1.2780086 1.2843571 1.3731298 1.3829788 1.3909457 1.4225693 1.4828086 1.5239828 1.5508326 1.5510010 1.5726163 1.5993369 1.6082473 1.6157214 1.6289589 1.6642767 1.6794035 1.6815639 1.6848393 1.7101024 1.7686662 1.7856526 1.8085291 1.8351639 1.8969185 1.8982763 1.9169957 1.9433824 1.9774752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1368 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1368 128 allocate hpanel 1.3 MB dimensions 1368 128 allocate spanelus 1.3 MB dimensions 1368 128 allocate slen 1.3 MB dimensions 1368 128 allocate x2 1.3 MB dimensions 1368 128 allocate legendre 17.4 MB dimensions 1368 13 128 allocate al,bl (row) 0.5 MB dimensions 1368 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1368 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1368 4 allocate phsc 0.0 MB dimensions 1368 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 140 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6095.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5689.129 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 2566.524 Mflops Seclr4(Backtransform (CPU)) : 0.040 1637.496 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.50000 0.45455 0.16667 156 MATRIX SIZE 1368 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3803353 -3.3801677 -3.3795226 -3.3793555 -3.3784330 -3.3783550 -3.3780404 -3.3779616 -3.3717484 -3.3716695 -3.3714533 -3.3713743 -2.0353862 -2.0353834 -2.0353619 -2.0353503 -2.0352072 -2.0351948 -2.0351553 -2.0351429 -2.0350640 -2.0350592 -2.0350566 -2.0350523 -2.0343134 -2.0343108 -2.0342922 -2.0342891 -2.0341085 -2.0340990 -2.0340421 -2.0340384 -1.4836081 -1.4836067 -0.4607622 -0.4604513 -0.3984723 -0.3976313 -0.3736550 -0.3736522 -0.2626628 -0.2580366 -0.2360957 -0.2298543 0.1884522 0.1891839 0.2304175 0.2362667 0.3015370 0.3030936 0.3056432 0.3076610 0.3084969 0.3110504 0.3149422 0.3155945 0.3933536 0.3945254 0.4036106 0.4044931 0.4145933 0.4170160 0.4172671 0.4191777 0.4273680 0.4289298 0.4409972 0.4444137 0.5410909 0.5515167 0.5946134 0.5988823 0.6200922 0.6261100 0.6412582 0.6532899 0.6830238 0.6978323 0.7833204 0.7901849 0.8470448 0.8560542 0.8731663 0.8829913 0.8991992 0.9099572 0.9654089 0.9677106 0.9849719 0.9887245 1.0499854 1.0528767 1.0549707 1.0735048 1.0772683 1.0876970 1.1080760 1.1226259 1.1346501 1.1446882 1.1558506 1.1605776 1.1745768 1.1865215 1.1865923 1.1913455 1.2320918 1.2352089 1.2618639 1.2625183 1.2711619 1.2712991 1.2832362 1.2911858 1.3360225 1.3621261 1.3874975 1.4036698 1.5168309 1.5225246 1.5284214 1.5532674 1.5558291 1.5614799 1.5847545 1.5995813 1.6091697 1.6365132 1.6618221 1.6718463 1.6802766 1.7333105 1.7639988 1.7798847 1.8509419 1.8740570 1.8904972 1.8931052 1.9363414 1.9591347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1362 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1362 128 allocate hpanel 1.3 MB dimensions 1362 128 allocate spanelus 1.3 MB dimensions 1362 128 allocate slen 1.3 MB dimensions 1362 128 allocate x2 1.3 MB dimensions 1362 128 allocate legendre 17.3 MB dimensions 1362 13 128 allocate al,bl (row) 0.5 MB dimensions 1362 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1362 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1362 4 allocate phsc 0.0 MB dimensions 1362 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5614.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5742.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 2532.902 Mflops Seclr4(Backtransform (CPU)) : 0.050 1317.081 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.58333 0.45455 0.25000 157 MATRIX SIZE 1362 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3803624 -3.3801406 -3.3795471 -3.3793328 -3.3789996 -3.3789227 -3.3774703 -3.3773940 -3.3717643 -3.3716847 -3.3714359 -3.3713572 -2.0353894 -2.0353891 -2.0353265 -2.0353224 -2.0352010 -2.0351896 -2.0351521 -2.0351453 -2.0350685 -2.0350548 -2.0350507 -2.0350429 -2.0343067 -2.0343020 -2.0342860 -2.0342845 -2.0341014 -2.0340937 -2.0340341 -2.0340307 -1.4837901 -1.4834395 -0.4596850 -0.4581502 -0.4006646 -0.3978299 -0.3759233 -0.3738170 -0.2656878 -0.2610141 -0.2307247 -0.2267339 0.1896401 0.1921841 0.2267342 0.2276176 0.3019978 0.3047698 0.3078105 0.3087254 0.3088387 0.3124169 0.3134128 0.3172130 0.3844689 0.3923653 0.3979661 0.4104423 0.4173943 0.4198761 0.4212250 0.4228438 0.4269394 0.4285106 0.4419904 0.4473911 0.5499063 0.5680786 0.5915157 0.5926875 0.6014849 0.6108082 0.6352304 0.6614316 0.6831707 0.6951491 0.7802372 0.8038284 0.8402581 0.8417082 0.8661915 0.8701001 0.8922746 0.9320467 0.9485380 0.9570409 0.9816335 0.9822892 1.0516226 1.0642529 1.0779423 1.0890746 1.0899612 1.1088637 1.1181648 1.1374417 1.1530345 1.1556799 1.1574702 1.1643298 1.1847417 1.1858517 1.1950705 1.1994487 1.2221566 1.2338424 1.2624798 1.2647546 1.2734375 1.2753242 1.2862895 1.2917695 1.3201837 1.3567026 1.3759192 1.3805929 1.4663454 1.4959053 1.5210679 1.5316976 1.5317964 1.5602752 1.5626388 1.5886115 1.6053947 1.6562919 1.6627353 1.6803828 1.7186192 1.7604290 1.7763861 1.7953250 1.8654502 1.8763591 1.8998060 1.9167635 1.9582734 1.9615952 1.9858497 1.9928889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1366 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1366 128 allocate hpanel 1.3 MB dimensions 1366 128 allocate spanelus 1.3 MB dimensions 1366 128 allocate slen 1.3 MB dimensions 1366 128 allocate x2 1.3 MB dimensions 1366 128 allocate legendre 17.3 MB dimensions 1366 13 128 allocate al,bl (row) 0.5 MB dimensions 1366 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1366 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1366 4 allocate phsc 0.0 MB dimensions 1366 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6068.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5664.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 2393.329 Mflops Seclr4(Backtransform (CPU)) : 0.040 1656.036 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.66667 0.45455 0.33333 158 MATRIX SIZE 1366 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3804155 -3.3800889 -3.3796921 -3.3795993 -3.3795970 -3.3792726 -3.3767949 -3.3767198 -3.3718042 -3.3717238 -3.3713971 -3.3713190 -2.0354088 -2.0353974 -2.0353085 -2.0353059 -2.0352024 -2.0351799 -2.0351520 -2.0351492 -2.0350892 -2.0350559 -2.0350411 -2.0350369 -2.0343118 -2.0342854 -2.0342847 -2.0342758 -2.0341008 -2.0340962 -2.0340369 -2.0340365 -1.4839768 -1.4832981 -0.4558999 -0.4532063 -0.4033128 -0.3987504 -0.3805048 -0.3765035 -0.2667043 -0.2614721 -0.2286044 -0.2264024 0.1956545 0.2009688 0.2202338 0.2241047 0.2972012 0.3002590 0.3043938 0.3074527 0.3108256 0.3144168 0.3180869 0.3198905 0.3751872 0.3824123 0.3969787 0.4080961 0.4221388 0.4262119 0.4262674 0.4290458 0.4319234 0.4333221 0.4434780 0.4501403 0.5481731 0.5658006 0.5804207 0.5825420 0.5993202 0.5999683 0.6226686 0.6481821 0.6930428 0.7018841 0.7997453 0.8253071 0.8427625 0.8442618 0.8579611 0.8603380 0.8974299 0.9290876 0.9364889 0.9565183 0.9890619 0.9919845 1.0348352 1.0476498 1.1054698 1.1099615 1.1124271 1.1257285 1.1352481 1.1381891 1.1438255 1.1446865 1.1734601 1.1763206 1.1825916 1.1853101 1.1862027 1.1963049 1.2061083 1.2065504 1.2535098 1.2550846 1.2687462 1.2694826 1.3050898 1.3052803 1.3502326 1.3565544 1.3758388 1.4033293 1.4151527 1.4723890 1.4768461 1.4999426 1.5157448 1.5640902 1.5715667 1.5745710 1.6593541 1.6634777 1.6933224 1.7229467 1.7610042 1.7617811 1.7688658 1.8370601 1.8711498 1.8845923 1.9029321 1.9088378 1.9381891 1.9389474 1.9533962 1.9554209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5714.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5714.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 2502.533 Mflops Seclr4(Backtransform (CPU)) : 0.040 1689.210 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.75000 0.45455 0.41667 159 MATRIX SIZE 1370 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3804687 -3.3802805 -3.3802002 -3.3800262 -3.3796477 -3.3792247 -3.3762084 -3.3761364 -3.3718478 -3.3717666 -3.3713536 -3.3712767 -2.0354059 -2.0354003 -2.0353006 -2.0352991 -2.0352066 -2.0351892 -2.0351534 -2.0351456 -2.0351108 -2.0350598 -2.0350397 -2.0350159 -2.0343125 -2.0343056 -2.0342923 -2.0342900 -2.0341112 -2.0340952 -2.0340439 -2.0340362 -1.4841493 -1.4831891 -0.4497273 -0.4459976 -0.4057570 -0.3999429 -0.3872185 -0.3817171 -0.2674547 -0.2608216 -0.2283162 -0.2269150 0.2026564 0.2102865 0.2174314 0.2257050 0.2926825 0.2950746 0.2958605 0.3015515 0.3094304 0.3167524 0.3240646 0.3276215 0.3668848 0.3740275 0.3964465 0.4075396 0.4199625 0.4280791 0.4314890 0.4357163 0.4413257 0.4426972 0.4446819 0.4519923 0.5402949 0.5539643 0.5614353 0.5682802 0.5957652 0.6049973 0.6141462 0.6338953 0.7086403 0.7164991 0.8139764 0.8227926 0.8490133 0.8571001 0.8588416 0.8849148 0.8950338 0.9097398 0.9524878 0.9596405 1.0021632 1.0025429 1.0291453 1.0389991 1.0919839 1.0992339 1.1065414 1.1244660 1.1350686 1.1364160 1.1451960 1.1534859 1.1616160 1.1665573 1.1746797 1.1821146 1.1948613 1.2007647 1.2174781 1.2175842 1.2498003 1.2505888 1.2654727 1.2712961 1.2975327 1.3081503 1.3504363 1.3541910 1.3850452 1.4178148 1.4184926 1.4421461 1.4429734 1.4717411 1.5352433 1.5596216 1.6118824 1.6164756 1.6712761 1.6948548 1.7364555 1.7383290 1.7550126 1.7816502 1.7940163 1.8584250 1.8672525 1.8723163 1.8863602 1.8891270 1.9185964 1.9224901 1.9383004 1.9383107 1.9592283 1.9602590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5789.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5789.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 2535.558 Mflops Seclr4(Backtransform (CPU)) : 0.040 1704.038 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.83333 0.45455 0.50000 160 MATRIX SIZE 1376 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3807369 -3.3806493 -3.3805103 -3.3799900 -3.3796883 -3.3791854 -3.3757585 -3.3756881 -3.3718858 -3.3718030 -3.3713165 -3.3712401 -2.0354251 -2.0354164 -2.0353029 -2.0352936 -2.0352219 -2.0352024 -2.0351549 -2.0351300 -2.0351163 -2.0350676 -2.0350415 -2.0350113 -2.0343139 -2.0343128 -2.0342888 -2.0342779 -2.0341089 -2.0340937 -2.0340489 -2.0340351 -1.4842898 -1.4831134 -0.4417124 -0.4371494 -0.4074185 -0.4009513 -0.3956367 -0.3892000 -0.2694410 -0.2608989 -0.2276657 -0.2261942 0.2009058 0.2106964 0.2242897 0.2372294 0.2804746 0.2856455 0.2953212 0.3012030 0.3075996 0.3162081 0.3314001 0.3355524 0.3601300 0.3673477 0.3984268 0.4096900 0.4168367 0.4273819 0.4362981 0.4415786 0.4434254 0.4481974 0.4487247 0.4523440 0.5361306 0.5475855 0.5500556 0.5535666 0.5938059 0.6059534 0.6087198 0.6220377 0.7273169 0.7368450 0.8091857 0.8192548 0.8496138 0.8520013 0.8573123 0.8997930 0.9110810 0.9317173 0.9613958 0.9674245 0.9838034 0.9880986 1.0265484 1.0532600 1.0759341 1.0879218 1.0922654 1.1224541 1.1233105 1.1409886 1.1537914 1.1560060 1.1628754 1.1629130 1.1732645 1.1797325 1.2086539 1.2131946 1.2319417 1.2342923 1.2467136 1.2516826 1.2533064 1.2680019 1.2836394 1.2902034 1.3636722 1.3638549 1.3687190 1.3894583 1.4149036 1.4390506 1.4442429 1.4500708 1.5666543 1.5808379 1.6689622 1.6702874 1.6879026 1.6896902 1.7302657 1.7570911 1.7842994 1.7886991 1.8137398 1.8249234 1.8462247 1.8578454 1.8677359 1.8761779 1.8981273 1.9037932 1.9211221 1.9293854 1.9726031 1.9753885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5751.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5751.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 2675.227 Mflops Seclr4(Backtransform (CPU)) : 0.040 1696.616 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.45455 0.58333 161 MATRIX SIZE 1373 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3810238 -3.3809350 -3.3805370 -3.3799642 -3.3797137 -3.3791599 -3.3754752 -3.3754062 -3.3719095 -3.3718257 -3.3712921 -3.3712153 -2.0354313 -2.0353967 -2.0352786 -2.0352760 -2.0352308 -2.0352053 -2.0351455 -2.0351309 -2.0351225 -2.0350981 -2.0350482 -2.0350101 -2.0343478 -2.0343167 -2.0342926 -2.0342826 -2.0341075 -2.0340868 -2.0340409 -2.0340279 -1.4843821 -1.4830698 -0.4329642 -0.4279231 -0.4079346 -0.4050820 -0.4010660 -0.3979146 -0.2722776 -0.2620938 -0.2260813 -0.2242746 0.1963497 0.2074576 0.2289346 0.2491399 0.2681115 0.2789937 0.2988156 0.3055659 0.3056515 0.3146213 0.3368394 0.3419367 0.3556117 0.3627045 0.4034549 0.4133188 0.4148463 0.4250588 0.4396520 0.4400908 0.4455687 0.4490627 0.4504845 0.4520541 0.5349822 0.5424420 0.5460080 0.5563245 0.5925531 0.6004097 0.6097777 0.6146907 0.7486062 0.7596625 0.7902907 0.8097175 0.8435284 0.8560391 0.8702080 0.8978589 0.9014167 0.9310209 0.9349766 0.9406182 0.9929285 1.0161764 1.0380808 1.0671996 1.0679817 1.0936198 1.1097756 1.1196107 1.1198441 1.1297236 1.1439919 1.1621957 1.1656191 1.1686909 1.1823362 1.1825308 1.2057458 1.2121728 1.2337246 1.2432061 1.2440468 1.2479626 1.2530315 1.2744357 1.2883339 1.2962266 1.3426292 1.3448439 1.3591561 1.3642571 1.4228894 1.4303326 1.4458748 1.4516959 1.6021774 1.6228698 1.6610114 1.6623269 1.7094908 1.7310301 1.7377054 1.7496438 1.7686722 1.7742570 1.7882010 1.8193124 1.8568128 1.8636259 1.8719657 1.8889476 1.8956884 1.9126098 1.9218781 1.9386422 1.9727704 1.9877770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5701.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5831.196 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 2651.914 Mflops Seclr4(Backtransform (CPU)) : 0.040 1686.745 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.45455 0.66667 162 MATRIX SIZE 1369 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3811216 -3.3810318 -3.3805458 -3.3799554 -3.3797223 -3.3791516 -3.3753792 -3.3753102 -3.3719169 -3.3718343 -3.3712839 -3.3712078 -2.0353857 -2.0353649 -2.0352536 -2.0352535 -2.0352530 -2.0352162 -2.0351423 -2.0351406 -2.0351322 -2.0351023 -2.0350494 -2.0350276 -2.0343389 -2.0343219 -2.0343051 -2.0342963 -2.0340898 -2.0340875 -2.0340368 -2.0340317 -1.4844152 -1.4830563 -0.4277882 -0.4227636 -0.4105291 -0.4072419 -0.4033886 -0.4008410 -0.2742480 -0.2629719 -0.2252279 -0.2230080 0.1926013 0.2042395 0.2278910 0.2538957 0.2620997 0.2777989 0.3021872 0.3046236 0.3110544 0.3130237 0.3397327 0.3454164 0.3539825 0.3606261 0.4083729 0.4112478 0.4193919 0.4234986 0.4364160 0.4408615 0.4469765 0.4478261 0.4504813 0.4504900 0.5351065 0.5386378 0.5490800 0.5623320 0.5937792 0.6017958 0.6019145 0.6234261 0.7706462 0.7754714 0.7766357 0.8041491 0.8361220 0.8534272 0.8831832 0.8852114 0.8939573 0.8984569 0.9066625 0.9284904 1.0134696 1.0429714 1.0482038 1.0698739 1.0713156 1.0795796 1.1012145 1.1083725 1.1346670 1.1534774 1.1573760 1.1601006 1.1605177 1.1662634 1.1879876 1.1892065 1.1953457 1.2007664 1.2372386 1.2403542 1.2492833 1.2534401 1.2560607 1.2862588 1.2981151 1.3201551 1.3217935 1.3242482 1.3420599 1.3659173 1.4207787 1.4269768 1.4341152 1.4420464 1.6264749 1.6452782 1.6610034 1.6646827 1.6920011 1.7013950 1.7420172 1.7607203 1.7637866 1.7796359 1.8032934 1.8121016 1.8545533 1.8808750 1.8989497 1.9015695 1.9080182 1.9263868 1.9299208 1.9501563 1.9671360 1.9718682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1384 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1384 128 allocate hpanel 1.4 MB dimensions 1384 128 allocate spanelus 1.4 MB dimensions 1384 128 allocate slen 1.4 MB dimensions 1384 128 allocate x2 1.4 MB dimensions 1384 128 allocate legendre 17.6 MB dimensions 1384 13 128 allocate al,bl (row) 0.5 MB dimensions 1384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1384 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1384 4 allocate phsc 0.0 MB dimensions 1384 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5891.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 5763.024 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 2420.996 Mflops Seclr4(Backtransform (CPU)) : 0.040 1711.939 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.50000 0.00000 0.00000 163 MATRIX SIZE 1384 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3827980 -3.3826303 -3.3786756 -3.3782820 -3.3781182 -3.3777245 -3.3770813 -3.3769130 -3.3719864 -3.3716913 -3.3714318 -3.3711366 -2.0354050 -2.0353934 -2.0353207 -2.0353102 -2.0352976 -2.0352261 -2.0351316 -2.0351181 -2.0351177 -2.0350824 -2.0350451 -2.0350023 -2.0343313 -2.0343131 -2.0343085 -2.0342895 -2.0341894 -2.0340660 -2.0340638 -2.0340388 -1.4837374 -1.4837262 -0.4261489 -0.4226223 -0.4097011 -0.4071790 -0.4069254 -0.4024161 -0.2695212 -0.2650586 -0.2243031 -0.2239806 0.1919183 0.2192253 0.2369043 0.2576219 0.2634652 0.2712105 0.2931621 0.3061948 0.3088360 0.3123003 0.3278950 0.3475618 0.3555832 0.3588421 0.4025475 0.4139726 0.4156669 0.4228738 0.4370540 0.4439269 0.4440679 0.4484757 0.4491520 0.4704884 0.5365558 0.5365942 0.5378404 0.5460887 0.5587422 0.5913218 0.6278548 0.6394236 0.7278172 0.7603860 0.7800683 0.8058448 0.8271820 0.8668993 0.8812764 0.8941279 0.9015316 0.9728115 0.9903681 0.9926700 1.0023203 1.0119478 1.0135297 1.0566330 1.0753311 1.0764919 1.0889793 1.1015157 1.1080545 1.1257181 1.1455293 1.1517008 1.1604706 1.1628944 1.1788671 1.1795728 1.1984792 1.2090655 1.2287918 1.2307298 1.2533641 1.2546596 1.2682278 1.2740605 1.2749051 1.2842041 1.3100870 1.3337227 1.3717928 1.3883620 1.4186318 1.4547793 1.4936464 1.5831139 1.5993027 1.5998998 1.6291912 1.6557089 1.6638690 1.6861926 1.7081841 1.7276010 1.7397407 1.7592640 1.7638165 1.7977434 1.8056600 1.8499659 1.8847857 1.8916083 1.9058812 1.9059638 1.9341522 1.9801303 1.9997704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1387 allocate HS 14.7 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1387 128 allocate hpanel 1.4 MB dimensions 1387 128 allocate spanelus 1.4 MB dimensions 1387 128 allocate slen 1.4 MB dimensions 1387 128 allocate x2 1.4 MB dimensions 1387 128 allocate legendre 17.6 MB dimensions 1387 13 128 allocate al,bl (row) 0.5 MB dimensions 1387 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1387 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1387 4 allocate phsc 0.0 MB dimensions 1387 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5929.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 5558.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 2578.036 Mflops Seclr4(Backtransform (CPU)) : 0.040 1719.369 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.58333 0.00000 0.08333 164 MATRIX SIZE 1387 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3828303 -3.3825976 -3.3792551 -3.3786781 -3.3777046 -3.3771643 -3.3771028 -3.3768931 -3.3720046 -3.3716739 -3.3714464 -3.3711219 -2.0354335 -2.0353388 -2.0353298 -2.0353208 -2.0352893 -2.0352583 -2.0351363 -2.0351319 -2.0351263 -2.0350767 -2.0350675 -2.0350428 -2.0343183 -2.0343091 -2.0343063 -2.0343061 -2.0341852 -2.0340892 -2.0340693 -2.0340492 -1.4849638 -1.4825048 -0.4298297 -0.4183573 -0.4157832 -0.4133256 -0.4005458 -0.3973209 -0.2694353 -0.2586079 -0.2265553 -0.2265279 0.1816556 0.2139255 0.2256350 0.2495585 0.2798343 0.2850319 0.2908557 0.2991565 0.3190439 0.3198014 0.3341766 0.3405926 0.3508371 0.3613196 0.4032598 0.4125584 0.4188877 0.4235855 0.4255551 0.4394089 0.4491137 0.4502374 0.4504606 0.4782930 0.5373061 0.5447050 0.5447428 0.5471305 0.5611316 0.5903960 0.6103133 0.6562758 0.7229105 0.7248941 0.7738467 0.8189200 0.8372092 0.8516191 0.8606927 0.8675039 0.9096890 0.9490915 0.9700715 0.9738572 0.9959574 1.0203499 1.0533419 1.0661430 1.0838912 1.0923859 1.1142610 1.1221366 1.1365516 1.1456837 1.1534098 1.1563241 1.1671653 1.1744127 1.1772012 1.1784071 1.1942228 1.2158432 1.2222071 1.2355339 1.2367216 1.2588428 1.2599860 1.2906435 1.3010317 1.3040022 1.3215157 1.3462505 1.3484978 1.3748928 1.3887500 1.4339008 1.4617370 1.5721535 1.5844499 1.5858983 1.5878754 1.6294526 1.6785323 1.6949229 1.7203828 1.7242790 1.7357359 1.7497314 1.7516166 1.7857214 1.8388754 1.8772400 1.8906520 1.9227919 1.9348790 1.9370276 1.9663815 1.9843023 1.9923091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6230.148 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5814.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 2663.269 Mflops Seclr4(Backtransform (CPU)) : 0.040 1732.732 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.66667 0.00000 0.16667 165 MATRIX SIZE 1378 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3828916 -3.3825364 -3.3799425 -3.3793480 -3.3771451 -3.3770198 -3.3768501 -3.3764974 -3.3720463 -3.3716322 -3.3714817 -3.3710864 -2.0354485 -2.0353223 -2.0353031 -2.0352905 -2.0352803 -2.0352728 -2.0351661 -2.0351340 -2.0351196 -2.0350777 -2.0350035 -2.0349840 -2.0343322 -2.0343195 -2.0343012 -2.0342946 -2.0341624 -2.0340784 -2.0340620 -2.0340529 -1.4861245 -1.4813635 -0.4317023 -0.4259638 -0.4191689 -0.4079326 -0.3942102 -0.3931444 -0.2738401 -0.2504066 -0.2307315 -0.2272774 0.1758554 0.1948487 0.2281240 0.2396954 0.2870694 0.2937860 0.2951848 0.3037245 0.3216228 0.3244848 0.3418410 0.3435400 0.3435860 0.3655440 0.3935210 0.4023758 0.4161575 0.4285879 0.4363250 0.4372103 0.4503850 0.4559065 0.4569785 0.4818427 0.5248872 0.5397849 0.5424090 0.5495860 0.5696022 0.5859988 0.5870375 0.6753670 0.6941523 0.7473684 0.7785753 0.8224187 0.8429187 0.8439908 0.8458562 0.8869668 0.9038933 0.9305005 0.9551664 0.9629072 0.9860691 1.0223569 1.0276689 1.0886392 1.1108515 1.1115925 1.1267590 1.1402455 1.1490361 1.1523351 1.1528929 1.1547944 1.1599835 1.1650251 1.1729901 1.1767307 1.2073253 1.2092611 1.2113777 1.2270836 1.2507789 1.2587617 1.2809782 1.3150686 1.3158223 1.3239231 1.3255820 1.3346461 1.3496267 1.4044129 1.4088810 1.4191422 1.4351818 1.5571440 1.5613105 1.5639257 1.5889595 1.6061513 1.6926187 1.7179765 1.7288653 1.7302022 1.7359768 1.7366066 1.7398190 1.7896151 1.8498543 1.8781982 1.8851125 1.9013931 1.9132293 1.9194429 1.9513325 1.9729605 1.9821743 1.9859172 1.9938516 1.9973662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1385 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1385 128 allocate hpanel 1.4 MB dimensions 1385 128 allocate spanelus 1.4 MB dimensions 1385 128 allocate slen 1.4 MB dimensions 1385 128 allocate x2 1.4 MB dimensions 1385 128 allocate legendre 17.6 MB dimensions 1385 13 128 allocate al,bl (row) 0.5 MB dimensions 1385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1385 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1385 4 allocate phsc 0.0 MB dimensions 1385 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5903.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 5775.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 2623.942 Mflops Seclr4(Backtransform (CPU)) : 0.040 1750.380 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.75000 0.00000 0.25000 166 MATRIX SIZE 1385 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829506 -3.3824774 -3.3805427 -3.3799332 -3.3771873 -3.3768076 -3.3764268 -3.3759198 -3.3720943 -3.3715872 -3.3715218 -3.3710471 -2.0354880 -2.0353420 -2.0353055 -2.0352846 -2.0352820 -2.0352774 -2.0351827 -2.0351372 -2.0351196 -2.0350823 -2.0349911 -2.0349487 -2.0343670 -2.0343505 -2.0343250 -2.0343208 -2.0341340 -2.0340953 -2.0340795 -2.0340532 -1.4871274 -1.4803895 -0.4322180 -0.4321972 -0.4241098 -0.3990642 -0.3899974 -0.3886487 -0.2811474 -0.2446679 -0.2332484 -0.2273150 0.1743587 0.1803790 0.2196661 0.2429391 0.2852054 0.2890260 0.2991992 0.3160424 0.3247865 0.3274854 0.3366087 0.3500743 0.3573041 0.3677931 0.3859016 0.3952758 0.4096204 0.4298300 0.4379381 0.4499277 0.4517227 0.4633739 0.4662253 0.4831426 0.5058973 0.5302592 0.5384670 0.5400699 0.5516197 0.5728736 0.6082199 0.6736155 0.6832333 0.7799925 0.7874382 0.8215612 0.8448375 0.8494796 0.8711507 0.8712184 0.9261220 0.9435810 0.9488585 0.9506973 0.9561510 1.0167811 1.0186889 1.0908299 1.1029469 1.1225820 1.1268877 1.1329956 1.1338411 1.1441765 1.1524597 1.1545117 1.1560009 1.1676091 1.1695984 1.1734376 1.1977623 1.2081890 1.2175666 1.2215257 1.2475122 1.2524484 1.3066297 1.3123287 1.3159243 1.3318405 1.3540421 1.3583606 1.3884554 1.3886354 1.4457362 1.4556231 1.4750015 1.5245418 1.5618148 1.5642654 1.5909012 1.5925782 1.6856078 1.7070531 1.7127118 1.7355067 1.7471072 1.7707501 1.7725449 1.7881044 1.7942224 1.8478540 1.8571121 1.8676166 1.8731702 1.8739269 1.9149867 1.9364854 1.9398655 1.9694578 1.9718486 1.9840404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1392 allocate HS 14.8 MB allocate Z 7.4 MB allocate spanel 1.4 MB dimensions 1392 128 allocate hpanel 1.4 MB dimensions 1392 128 allocate spanelus 1.4 MB dimensions 1392 128 allocate slen 1.4 MB dimensions 1392 128 allocate x2 1.4 MB dimensions 1392 128 allocate legendre 17.7 MB dimensions 1392 13 128 allocate al,bl (row) 0.5 MB dimensions 1392 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1392 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1392 4 allocate phsc 0.0 MB dimensions 1392 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 147 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5993.841 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6130.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 2745.271 Mflops Seclr4(Backtransform (CPU)) : 0.050 1424.183 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.83333 0.00000 0.33333 167 MATRIX SIZE 1392 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829985 -3.3824284 -3.3810035 -3.3803822 -3.3772226 -3.3767727 -3.3759718 -3.3754776 -3.3721341 -3.3715566 -3.3715494 -3.3710126 -2.0355368 -2.0353432 -2.0353385 -2.0352879 -2.0352661 -2.0352538 -2.0351885 -2.0351320 -2.0351136 -2.0350960 -2.0349810 -2.0349471 -2.0343949 -2.0343770 -2.0343500 -2.0343145 -2.0341275 -2.0341254 -2.0340791 -2.0340477 -1.4879012 -1.4796460 -0.4362262 -0.4318922 -0.4278698 -0.3904019 -0.3878661 -0.3843052 -0.2924810 -0.2413485 -0.2318284 -0.2266822 0.1709155 0.1738928 0.2082291 0.2513133 0.2837735 0.2849282 0.2977623 0.3141942 0.3274302 0.3312682 0.3429618 0.3562486 0.3686905 0.3711024 0.3810552 0.3918448 0.4088361 0.4292321 0.4416409 0.4514374 0.4528398 0.4686195 0.4792597 0.4868640 0.4901007 0.4952064 0.5320724 0.5407821 0.5587284 0.5598181 0.6129229 0.6731049 0.6833613 0.7920845 0.7964905 0.8242419 0.8487708 0.8496981 0.8945844 0.9044768 0.9122353 0.9424980 0.9506717 0.9569338 0.9657867 1.0079379 1.0177111 1.0655943 1.0729733 1.0780190 1.1365408 1.1410484 1.1416800 1.1427475 1.1492252 1.1538196 1.1543226 1.1580151 1.1711683 1.1749963 1.1886808 1.1915582 1.2181771 1.2211911 1.2279408 1.2430569 1.3158413 1.3256716 1.3278051 1.3407116 1.3676762 1.3868334 1.3986624 1.4378894 1.4658539 1.4933976 1.5100937 1.5377150 1.5619262 1.5867440 1.5919793 1.5973361 1.6599400 1.6706582 1.7167971 1.7247483 1.7404987 1.7504716 1.7718732 1.7887979 1.7975740 1.8117404 1.8276198 1.8448356 1.8470245 1.8483838 1.8771670 1.9053747 1.9289091 1.9751579 1.9807104 1.9861406 1.9914777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5789.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5921.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 2672.088 Mflops Seclr4(Backtransform (CPU)) : 0.050 1382.164 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.00000 0.41667 168 MATRIX SIZE 1376 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3830282 -3.3823986 -3.3812922 -3.3806653 -3.3772451 -3.3767475 -3.3756847 -3.3751972 -3.3721587 -3.3715795 -3.3715226 -3.3709877 -2.0354810 -2.0353448 -2.0353302 -2.0352582 -2.0352365 -2.0352360 -2.0352030 -2.0351218 -2.0351144 -2.0350818 -2.0349300 -2.0348962 -2.0344188 -2.0343477 -2.0343072 -2.0342957 -2.0341334 -2.0341273 -2.0340808 -2.0339949 -1.4883904 -1.4791805 -0.4376503 -0.4313699 -0.4302420 -0.3866466 -0.3834825 -0.3815434 -0.3053325 -0.2406909 -0.2272775 -0.2249131 0.1666265 0.1711702 0.1979619 0.2593854 0.2824211 0.2831906 0.2964411 0.3156394 0.3246584 0.3277182 0.3554473 0.3594927 0.3698766 0.3780808 0.3789932 0.3906608 0.4184244 0.4287011 0.4456899 0.4477925 0.4535830 0.4673222 0.4696414 0.4720642 0.4925826 0.4987694 0.5227649 0.5417585 0.5480199 0.5742638 0.6065250 0.6837993 0.6846653 0.7798557 0.8075108 0.8298568 0.8585163 0.8631894 0.8724948 0.8997740 0.9293969 0.9456811 0.9471241 0.9801756 0.9862551 1.0005388 1.0214567 1.0530419 1.0575555 1.0654443 1.1183458 1.1343489 1.1458771 1.1469822 1.1495370 1.1511166 1.1542653 1.1587157 1.1651972 1.1773908 1.1801624 1.1841541 1.1979491 1.2144020 1.2316345 1.2362131 1.3122997 1.3419702 1.3443147 1.3499178 1.3611353 1.3980948 1.4274130 1.4663411 1.4923154 1.4997708 1.5322911 1.5717024 1.5908804 1.5955523 1.5957558 1.6049581 1.6174120 1.6403740 1.6494537 1.7024232 1.7376440 1.7447026 1.7654325 1.7745611 1.7852850 1.8024183 1.8206185 1.8401856 1.8560114 1.8729343 1.8937797 1.8949488 1.9498096 1.9638186 1.9810157 1.9889032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 147 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5827.473 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5827.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 2609.316 Mflops Seclr4(Backtransform (CPU)) : 0.040 1747.133 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 1.00000 0.00000 0.50000 169 MATRIX SIZE 1379 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3830383 -3.3823886 -3.3813918 -3.3807631 -3.3772539 -3.3767396 -3.3755874 -3.3751004 -3.3721679 -3.3715872 -3.3715142 -3.3709791 -2.0354776 -2.0353420 -2.0353326 -2.0352952 -2.0352615 -2.0352423 -2.0351968 -2.0351717 -2.0351164 -2.0350973 -2.0348964 -2.0348899 -2.0344104 -2.0343394 -2.0343237 -2.0343124 -2.0341292 -2.0341277 -2.0341162 -2.0339923 -1.4885597 -1.4790220 -0.4364860 -0.4310970 -0.4310928 -0.3862448 -0.3805994 -0.3805921 -0.3154098 -0.2409719 -0.2237580 -0.2216194 0.1671174 0.1674777 0.1905923 0.2642848 0.2824822 0.2836942 0.2962145 0.3198692 0.3201313 0.3264360 0.3593587 0.3596467 0.3705635 0.3789518 0.3793719 0.3902735 0.4285042 0.4293712 0.4405335 0.4538262 0.4552654 0.4553508 0.4556124 0.4732404 0.4999479 0.5008315 0.5154164 0.5429102 0.5433312 0.5933485 0.6014947 0.6890676 0.6899559 0.7716282 0.8178860 0.8308121 0.8598006 0.8665459 0.8699879 0.8701551 0.9411465 0.9453321 0.9455380 0.9502165 1.0145054 1.0145842 1.0310767 1.0602529 1.0603708 1.0662978 1.1023195 1.1333787 1.1478306 1.1498187 1.1518797 1.1519076 1.1539023 1.1539840 1.1670556 1.1671566 1.1808204 1.1818987 1.1902486 1.2075589 1.2295004 1.2296539 1.3046648 1.3463494 1.3627247 1.3629264 1.3643995 1.3693907 1.4441914 1.4442103 1.5277090 1.5278695 1.5365241 1.5727365 1.5732301 1.5850059 1.5853193 1.5998939 1.6116546 1.6210490 1.6353280 1.6742885 1.7415969 1.7417048 1.7446539 1.7827083 1.8139888 1.8142010 1.8296175 1.8296654 1.8819277 1.9129449 1.9132720 1.9314755 1.9505885 1.9832900 1.9841800 1.9843773 1.9935260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1386 allocate HS 14.7 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1386 128 allocate hpanel 1.4 MB dimensions 1386 128 allocate spanelus 1.4 MB dimensions 1386 128 allocate slen 1.4 MB dimensions 1386 128 allocate x2 1.4 MB dimensions 1386 128 allocate legendre 17.6 MB dimensions 1386 13 128 allocate al,bl (row) 0.5 MB dimensions 1386 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1386 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1386 4 allocate phsc 0.0 MB dimensions 1386 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6339.287 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6051.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2773.438 Mflops Seclr4(Backtransform (CPU)) : 0.040 1704.884 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.50000 0.09091 0.00000 170 MATRIX SIZE 1386 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3826805 -3.3825127 -3.3786643 -3.3782708 -3.3781289 -3.3777352 -3.3771967 -3.3770286 -3.3719761 -3.3716810 -3.3714431 -3.3711479 -2.0353988 -2.0353897 -2.0353325 -2.0353161 -2.0353058 -2.0352266 -2.0351340 -2.0351250 -2.0351176 -2.0350954 -2.0350510 -2.0350146 -2.0343250 -2.0343246 -2.0343119 -2.0342922 -2.0341615 -2.0341000 -2.0340760 -2.0340436 -1.4837271 -1.4837164 -0.4323743 -0.4295885 -0.4089401 -0.4019767 -0.4007774 -0.4004967 -0.2677884 -0.2653556 -0.2264569 -0.2236455 0.1927594 0.2191357 0.2384304 0.2395909 0.2721553 0.2793376 0.2927966 0.3083108 0.3083304 0.3102548 0.3264717 0.3456811 0.3579313 0.3604588 0.4011766 0.4120046 0.4182476 0.4236844 0.4357525 0.4423225 0.4424721 0.4489134 0.4496114 0.4677325 0.5283308 0.5423236 0.5444711 0.5507905 0.5606845 0.5974098 0.6292910 0.6380275 0.7084296 0.7662294 0.7819270 0.8264875 0.8272800 0.8768206 0.8818699 0.8957993 0.8994665 0.9302576 0.9496021 0.9834039 1.0008814 1.0415278 1.0474908 1.0501668 1.0622619 1.0866366 1.0877271 1.1178388 1.1194091 1.1233704 1.1280161 1.1417414 1.1573132 1.1592461 1.1744040 1.1818096 1.1965193 1.2209147 1.2327147 1.2332489 1.2440825 1.2593945 1.2595701 1.2664822 1.2710801 1.3098682 1.3232129 1.3247191 1.3712523 1.4063438 1.4207227 1.4566348 1.4897161 1.5432447 1.5718088 1.5946571 1.6321175 1.6493224 1.6611923 1.6924540 1.7004521 1.7436890 1.7639694 1.7800887 1.7889549 1.7966764 1.8159065 1.8164706 1.8899671 1.9078346 1.9106021 1.9111956 1.9145646 1.9912338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5814.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5814.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 2663.269 Mflops Seclr4(Backtransform (CPU)) : 0.040 1697.128 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.58333 0.09091 0.08333 171 MATRIX SIZE 1378 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827126 -3.3824807 -3.3792425 -3.3786895 -3.3776936 -3.3772171 -3.3771747 -3.3770071 -3.3719938 -3.3716624 -3.3714576 -3.3711330 -2.0354211 -2.0353451 -2.0353330 -2.0353010 -2.0352995 -2.0352271 -2.0351468 -2.0351326 -2.0351199 -2.0350456 -2.0350438 -2.0350030 -2.0343190 -2.0343116 -2.0343003 -2.0342948 -2.0341638 -2.0340835 -2.0340572 -2.0340509 -1.4849044 -1.4825448 -0.4358187 -0.4234079 -0.4169222 -0.4070645 -0.3970911 -0.3941751 -0.2696183 -0.2570172 -0.2288256 -0.2259327 0.1826601 0.2160178 0.2248784 0.2412196 0.2850965 0.2859471 0.2904334 0.3016875 0.3164269 0.3190873 0.3328777 0.3396526 0.3525243 0.3633362 0.4015225 0.4135507 0.4143189 0.4262883 0.4281703 0.4381982 0.4485445 0.4493232 0.4506170 0.4757837 0.5365217 0.5384392 0.5418854 0.5603113 0.5700931 0.5932023 0.6106267 0.6565744 0.6951620 0.7582145 0.7667845 0.8193167 0.8430830 0.8569496 0.8602427 0.8717449 0.9079131 0.9167532 0.9481882 0.9536000 1.0341149 1.0409100 1.0596072 1.0625383 1.0737001 1.0841987 1.1265887 1.1287731 1.1368954 1.1391373 1.1457044 1.1555317 1.1628654 1.1685464 1.1793113 1.1805326 1.1920776 1.2174194 1.2176985 1.2327584 1.2414338 1.2554077 1.2626007 1.2801479 1.3020061 1.3075049 1.3316602 1.3506345 1.3638023 1.3882619 1.3924940 1.4339248 1.4580223 1.5355845 1.5470899 1.5766121 1.5918814 1.6532662 1.6658918 1.6770490 1.7133702 1.7398731 1.7537629 1.7653936 1.7866156 1.7927283 1.8276307 1.8706833 1.9057600 1.9227958 1.9310980 1.9470386 1.9513906 1.9527223 1.9941432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6243.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 5700.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 2648.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 1711.477 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.66667 0.09091 0.16667 172 MATRIX SIZE 1379 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827736 -3.3824204 -3.3799312 -3.3793602 -3.3772610 -3.3770083 -3.3769647 -3.3765077 -3.3720353 -3.3716212 -3.3714930 -3.3710974 -2.0354494 -2.0353312 -2.0353018 -2.0352963 -2.0352871 -2.0352655 -2.0351679 -2.0351352 -2.0351233 -2.0350616 -2.0350092 -2.0349809 -2.0343245 -2.0343190 -2.0343062 -2.0342958 -2.0341618 -2.0340829 -2.0340590 -2.0340526 -1.4860195 -1.4814511 -0.4373119 -0.4249409 -0.4150625 -0.4130508 -0.3931374 -0.3884039 -0.2737056 -0.2490094 -0.2299532 -0.2296020 0.1772295 0.1973296 0.2271508 0.2368153 0.2869243 0.2959427 0.2959896 0.3027802 0.3184700 0.3244677 0.3408416 0.3423362 0.3450039 0.3669376 0.3920398 0.4036024 0.4182422 0.4238196 0.4366860 0.4392926 0.4501387 0.4552870 0.4564187 0.4798428 0.5233018 0.5377733 0.5404805 0.5568872 0.5749605 0.5869537 0.5942825 0.6709855 0.6910062 0.7614311 0.7748260 0.8232612 0.8351014 0.8377847 0.8586433 0.8826528 0.8900478 0.9179567 0.9430364 0.9554862 1.0192872 1.0230745 1.0669332 1.0708388 1.0940120 1.1081819 1.1391678 1.1427285 1.1437258 1.1449187 1.1526907 1.1541949 1.1634585 1.1642779 1.1674778 1.1759738 1.1927873 1.2080414 1.2257013 1.2323491 1.2411703 1.2509659 1.2830879 1.2892125 1.3068339 1.3207303 1.3305780 1.3576865 1.3832171 1.4092593 1.4132515 1.4297298 1.4309103 1.5084333 1.5463942 1.5684742 1.5706171 1.6420750 1.6647598 1.6860784 1.7230417 1.7455481 1.7516599 1.7524106 1.7797355 1.7925599 1.8167860 1.8739178 1.8974076 1.9004794 1.9149609 1.9288534 1.9410150 1.9683534 1.9688526 1.9868029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1387 allocate HS 14.7 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1387 128 allocate hpanel 1.4 MB dimensions 1387 128 allocate spanelus 1.4 MB dimensions 1387 128 allocate slen 1.4 MB dimensions 1387 128 allocate x2 1.4 MB dimensions 1387 128 allocate legendre 17.6 MB dimensions 1387 13 128 allocate al,bl (row) 0.5 MB dimensions 1387 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1387 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1387 4 allocate phsc 0.0 MB dimensions 1387 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6353.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 5558.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 2736.685 Mflops Seclr4(Backtransform (CPU)) : 0.050 1404.351 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.75000 0.09091 0.25000 173 MATRIX SIZE 1387 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828335 -3.3823607 -3.3805302 -3.3799448 -3.3773044 -3.3769211 -3.3764163 -3.3759303 -3.3720831 -3.3715763 -3.3715336 -3.3710579 -2.0354871 -2.0353492 -2.0353159 -2.0352950 -2.0352734 -2.0352691 -2.0351757 -2.0351297 -2.0351272 -2.0350984 -2.0349875 -2.0349652 -2.0343597 -2.0343343 -2.0343233 -2.0343190 -2.0341648 -2.0340985 -2.0340969 -2.0340532 -1.4869837 -1.4805184 -0.4371761 -0.4310052 -0.4184889 -0.4061715 -0.3902016 -0.3837192 -0.2803664 -0.2433631 -0.2325536 -0.2296919 0.1761114 0.1831535 0.2199501 0.2410493 0.2848044 0.2913915 0.2999222 0.3139505 0.3211407 0.3271984 0.3382872 0.3486406 0.3545437 0.3684705 0.3850317 0.3963421 0.4126852 0.4274221 0.4382622 0.4497582 0.4511557 0.4617498 0.4663232 0.4804653 0.5048528 0.5235371 0.5426775 0.5515155 0.5528375 0.5740366 0.6133712 0.6719608 0.6837826 0.7864867 0.7869322 0.8224067 0.8391142 0.8419409 0.8620120 0.8763718 0.9041121 0.9202211 0.9506693 0.9682772 0.9805642 1.0108059 1.0604997 1.0843670 1.1079437 1.1102136 1.1250323 1.1276525 1.1354845 1.1431037 1.1493020 1.1521922 1.1525245 1.1639330 1.1662400 1.1707453 1.1859000 1.2163755 1.2231268 1.2269471 1.2473431 1.2561029 1.2719232 1.3095024 1.3138270 1.3269207 1.3562587 1.3783376 1.3888247 1.4074756 1.4461110 1.4592426 1.4874500 1.4882855 1.5553298 1.5651841 1.5707274 1.6318149 1.6710091 1.6775062 1.7206530 1.7286776 1.7476448 1.7664782 1.7739222 1.7869362 1.8079649 1.8515831 1.8524209 1.8691285 1.8698746 1.8977641 1.9192029 1.9279296 1.9595663 1.9895822 1.9927488 1.9953151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1384 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1384 128 allocate hpanel 1.4 MB dimensions 1384 128 allocate spanelus 1.4 MB dimensions 1384 128 allocate slen 1.4 MB dimensions 1384 128 allocate x2 1.4 MB dimensions 1384 128 allocate legendre 17.6 MB dimensions 1384 13 128 allocate al,bl (row) 0.5 MB dimensions 1384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1384 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1384 4 allocate phsc 0.0 MB dimensions 1384 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5891.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6024.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2761.449 Mflops Seclr4(Backtransform (CPU)) : 0.040 1747.854 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.83333 0.09091 0.33333 174 MATRIX SIZE 1384 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828802 -3.3823141 -3.3809900 -3.3803955 -3.3773394 -3.3768854 -3.3759617 -3.3754859 -3.3721214 -3.3715679 -3.3715376 -3.3710225 -2.0354917 -2.0353587 -2.0353232 -2.0352865 -2.0352655 -2.0352515 -2.0351846 -2.0351301 -2.0351141 -2.0350932 -2.0349447 -2.0349407 -2.0343748 -2.0343463 -2.0343279 -2.0343227 -2.0341352 -2.0341108 -2.0340962 -2.0340301 -1.4877281 -1.4798070 -0.4358151 -0.4349440 -0.4232420 -0.3970916 -0.3882403 -0.3807167 -0.2907770 -0.2400891 -0.2313674 -0.2290822 0.1731293 0.1766461 0.2096964 0.2494126 0.2831340 0.2873370 0.2983446 0.3126369 0.3273716 0.3328358 0.3382869 0.3545302 0.3662349 0.3690086 0.3813674 0.3924351 0.4118499 0.4283084 0.4425756 0.4516806 0.4519580 0.4670854 0.4775781 0.4840352 0.4850473 0.4984650 0.5395332 0.5466862 0.5580233 0.5598198 0.6168069 0.6738434 0.6816002 0.7941530 0.7986244 0.8250645 0.8360710 0.8547837 0.8850107 0.9039849 0.9062519 0.9262868 0.9525032 0.9679318 0.9737644 1.0020497 1.0490248 1.0706018 1.0790410 1.0817754 1.1217421 1.1298442 1.1334268 1.1401544 1.1419804 1.1572619 1.1572936 1.1612065 1.1614027 1.1751175 1.1810245 1.2146074 1.2168535 1.2267577 1.2304016 1.2414927 1.2909819 1.3197547 1.3316703 1.3502868 1.3674274 1.3889651 1.3934092 1.4451052 1.4457327 1.4736771 1.5110592 1.5524175 1.5697016 1.5850405 1.5857391 1.6282111 1.6602627 1.6652736 1.6891933 1.6943081 1.7284796 1.7717911 1.7787378 1.7942629 1.8067962 1.8139957 1.8342429 1.8441596 1.8513548 1.8558139 1.8954729 1.9019344 1.9407120 1.9839936 1.9842085 1.9988003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1375 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1375 128 allocate hpanel 1.3 MB dimensions 1375 128 allocate spanelus 1.3 MB dimensions 1375 128 allocate slen 1.3 MB dimensions 1375 128 allocate x2 1.3 MB dimensions 1375 128 allocate legendre 17.5 MB dimensions 1375 13 128 allocate al,bl (row) 0.5 MB dimensions 1375 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1375 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1375 4 allocate phsc 0.0 MB dimensions 1375 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6189.546 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 5651.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2750.909 Mflops Seclr4(Backtransform (CPU)) : 0.040 1725.195 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.09091 0.41667 175 MATRIX SIZE 1375 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3829098 -3.3822838 -3.3812798 -3.3806793 -3.3773617 -3.3768622 -3.3756741 -3.3752075 -3.3721463 -3.3715905 -3.3715120 -3.3709981 -2.0354939 -2.0353399 -2.0353305 -2.0352649 -2.0352423 -2.0352266 -2.0351912 -2.0351149 -2.0351064 -2.0350900 -2.0349272 -2.0349164 -2.0344145 -2.0343519 -2.0342928 -2.0342800 -2.0341162 -2.0341039 -2.0340929 -2.0340166 -1.4881990 -1.4793618 -0.4363549 -0.4336190 -0.4272790 -0.3890268 -0.3871247 -0.3800806 -0.3025652 -0.2398030 -0.2270790 -0.2269475 0.1687734 0.1739881 0.2001510 0.2574226 0.2824712 0.2846870 0.2968634 0.3146802 0.3248142 0.3292900 0.3503370 0.3575937 0.3693827 0.3729286 0.3806628 0.3910142 0.4173301 0.4289271 0.4465986 0.4466134 0.4519518 0.4684962 0.4706008 0.4798757 0.4889858 0.4900385 0.5300876 0.5460980 0.5488390 0.5732995 0.6096150 0.6805264 0.6844801 0.7883023 0.8017038 0.8299970 0.8472809 0.8689591 0.8849563 0.9014016 0.9127961 0.9327654 0.9695665 0.9718895 0.9786674 0.9894035 1.0346884 1.0590659 1.0643531 1.0722466 1.1152100 1.1350868 1.1355836 1.1380961 1.1425358 1.1563829 1.1581423 1.1606499 1.1612602 1.1748221 1.1790771 1.1978984 1.2073335 1.2135740 1.2345637 1.2352250 1.3114323 1.3145552 1.3484764 1.3620697 1.3696349 1.3916003 1.4225469 1.4320022 1.4769390 1.4844814 1.5277076 1.5822219 1.5914557 1.6026500 1.6101494 1.6119729 1.6255848 1.6410049 1.6587011 1.6959512 1.7348886 1.7449180 1.7690168 1.7889023 1.7900827 1.8038130 1.8132836 1.8582595 1.8598950 1.8775407 1.8919667 1.8929427 1.9247023 1.9798097 1.9986192 1.9999291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6162.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6019.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2783.099 Mflops Seclr4(Backtransform (CPU)) : 0.040 1708.398 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.09091 0.50000 176 MATRIX SIZE 1373 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829205 -3.3822720 -3.3813793 -3.3807752 -3.3773696 -3.3768548 -3.3755762 -3.3751104 -3.3721551 -3.3715988 -3.3715035 -3.3709895 -2.0354740 -2.0353475 -2.0353358 -2.0352617 -2.0352430 -2.0352085 -2.0351819 -2.0351179 -2.0351144 -2.0350865 -2.0349320 -2.0348982 -2.0344294 -2.0343279 -2.0343105 -2.0342698 -2.0341426 -2.0340955 -2.0340803 -2.0340030 -1.4883620 -1.4792103 -0.4352292 -0.4313268 -0.4301593 -0.3867452 -0.3842056 -0.3817177 -0.3117880 -0.2404203 -0.2254135 -0.2217166 0.1690896 0.1699311 0.1931710 0.2625103 0.2831898 0.2840615 0.2965498 0.3194423 0.3204482 0.3280127 0.3537076 0.3583430 0.3698573 0.3757595 0.3802240 0.3906480 0.4201546 0.4300187 0.4413736 0.4449675 0.4553090 0.4668172 0.4699487 0.4718164 0.4908553 0.4955845 0.5231620 0.5434645 0.5473004 0.5936627 0.6024235 0.6864963 0.6874286 0.7818620 0.8120311 0.8259798 0.8512280 0.8694812 0.8718779 0.8882935 0.9296578 0.9382335 0.9405272 0.9787358 0.9892951 0.9955228 1.0334306 1.0587431 1.0693477 1.0715024 1.1187978 1.1323206 1.1426873 1.1446448 1.1493581 1.1505615 1.1522423 1.1595340 1.1666660 1.1693150 1.1794387 1.1862994 1.2011567 1.2079305 1.2300904 1.2342897 1.3050064 1.3294163 1.3557669 1.3614307 1.3648735 1.3867813 1.4092097 1.4467460 1.4870672 1.4974720 1.5336202 1.5700651 1.5826041 1.5909528 1.6011384 1.6126603 1.6180597 1.6373523 1.6554124 1.6844327 1.7465201 1.7488712 1.7671945 1.7703603 1.8068884 1.8162115 1.8309293 1.8402917 1.8860087 1.8920125 1.9010190 1.9256405 1.9512750 1.9783147 1.9796438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6230.148 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5814.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2813.615 Mflops Seclr4(Backtransform (CPU)) : 0.040 1697.128 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.50000 0.18182 0.00000 177 MATRIX SIZE 1378 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3823398 -3.3821721 -3.3786318 -3.3782387 -3.3781618 -3.3777681 -3.3775302 -3.3773624 -3.3719430 -3.3716479 -3.3714754 -3.3711802 -2.0354015 -2.0353839 -2.0353506 -2.0353258 -2.0352920 -2.0352065 -2.0351290 -2.0351278 -2.0351039 -2.0350600 -2.0350270 -2.0350234 -2.0343221 -2.0343157 -2.0343156 -2.0342699 -2.0341518 -2.0340741 -2.0340457 -2.0340390 -1.4836994 -1.4836900 -0.4424506 -0.4402285 -0.4068301 -0.4007932 -0.3909598 -0.3906545 -0.2660262 -0.2627693 -0.2323871 -0.2230030 0.1943387 0.2193965 0.2195631 0.2419237 0.2752987 0.2932947 0.2938933 0.3058413 0.3071052 0.3124907 0.3226904 0.3403425 0.3640512 0.3651660 0.4001638 0.4082625 0.4214273 0.4257778 0.4353315 0.4378583 0.4380973 0.4465578 0.4470410 0.4618548 0.5264369 0.5379449 0.5567359 0.5651729 0.5810292 0.6050660 0.6332575 0.6354097 0.6832228 0.7506298 0.8089284 0.8242459 0.8617173 0.8782017 0.8807979 0.8938384 0.8990090 0.9037482 0.9176268 0.9706891 0.9862520 1.0042268 1.0482025 1.0690702 1.0721455 1.0861085 1.0950300 1.1110216 1.1184673 1.1326987 1.1343402 1.1429929 1.1645143 1.1652229 1.1708887 1.1752573 1.1955151 1.2043566 1.2309715 1.2336871 1.2534569 1.2572426 1.2612096 1.2622814 1.2783097 1.3180808 1.3222982 1.3482236 1.4104504 1.4222701 1.4353199 1.4534176 1.4612899 1.5046711 1.5123499 1.5741476 1.6437138 1.6479721 1.6492424 1.6848873 1.6969090 1.7648845 1.7817942 1.7820192 1.8202402 1.8248150 1.8368596 1.8543490 1.8587388 1.8592592 1.9090566 1.9145258 1.9383322 1.9534756 1.9954967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1371 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1371 128 allocate hpanel 1.3 MB dimensions 1371 128 allocate spanelus 1.3 MB dimensions 1371 128 allocate slen 1.3 MB dimensions 1371 128 allocate x2 1.3 MB dimensions 1371 128 allocate legendre 17.4 MB dimensions 1371 13 128 allocate al,bl (row) 0.5 MB dimensions 1371 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1371 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1371 4 allocate phsc 0.0 MB dimensions 1371 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6135.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5726.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2726.971 Mflops Seclr4(Backtransform (CPU)) : 0.040 1668.181 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.58333 0.18182 0.08333 178 MATRIX SIZE 1371 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3823715 -3.3821403 -3.3792082 -3.3787233 -3.3776663 -3.3775479 -3.3773405 -3.3772063 -3.3719609 -3.3716298 -3.3714903 -3.3711646 -2.0354137 -2.0353446 -2.0353241 -2.0353128 -2.0352901 -2.0352169 -2.0351354 -2.0351223 -2.0351193 -2.0350506 -2.0350302 -2.0349973 -2.0343183 -2.0343050 -2.0342992 -2.0342687 -2.0341544 -2.0340785 -2.0340578 -2.0340317 -1.4847331 -1.4826640 -0.4450122 -0.4346009 -0.4141841 -0.3970804 -0.3965187 -0.3852441 -0.2700199 -0.2525459 -0.2350441 -0.2244032 0.1850206 0.2212259 0.2232767 0.2253727 0.2886919 0.2904344 0.2943622 0.3062121 0.3118701 0.3156636 0.3292970 0.3367314 0.3574173 0.3686936 0.3982317 0.4108212 0.4161271 0.4288244 0.4307074 0.4348896 0.4437849 0.4466540 0.4487908 0.4699344 0.5317863 0.5381423 0.5507395 0.5772935 0.5895448 0.5977066 0.6121562 0.6561098 0.6743825 0.7509750 0.7950377 0.8203131 0.8403813 0.8579607 0.8627059 0.8653850 0.8989532 0.9082846 0.9324387 0.9396458 1.0112133 1.0329144 1.0612367 1.0832583 1.0863899 1.0876223 1.1138784 1.1272032 1.1428625 1.1437680 1.1445090 1.1506516 1.1655153 1.1730160 1.1784458 1.1855091 1.1920709 1.1949021 1.2184744 1.2249855 1.2557612 1.2564305 1.2623091 1.2661575 1.2982425 1.3302296 1.3357943 1.3571766 1.3782798 1.4224763 1.4272708 1.4346364 1.4432854 1.4682082 1.4957571 1.5563178 1.6060758 1.6452639 1.6505045 1.6824030 1.6934038 1.7618324 1.7783973 1.7802228 1.8042418 1.8143590 1.8321871 1.8644399 1.8986643 1.9060661 1.9252831 1.9385748 1.9406737 1.9708095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6108.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5966.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2758.846 Mflops Seclr4(Backtransform (CPU)) : 0.040 1686.745 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.66667 0.18182 0.16667 179 MATRIX SIZE 1369 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3824312 -3.3820803 -3.3798960 -3.3793950 -3.3775974 -3.3772969 -3.3769769 -3.3765383 -3.3720008 -3.3715879 -3.3715264 -3.3711293 -2.0354533 -2.0353387 -2.0353057 -2.0352996 -2.0352678 -2.0352230 -2.0351421 -2.0351160 -2.0351089 -2.0350506 -2.0350113 -2.0349865 -2.0343295 -2.0343160 -2.0342988 -2.0342761 -2.0341469 -2.0340748 -2.0340600 -2.0340210 -1.4857150 -1.4817089 -0.4452825 -0.4274072 -0.4207865 -0.4035001 -0.3932698 -0.3810662 -0.2733180 -0.2454753 -0.2355375 -0.2278641 0.1809071 0.2036671 0.2249247 0.2289263 0.2879772 0.2980560 0.2999141 0.3017696 0.3128542 0.3220911 0.3371280 0.3388096 0.3497951 0.3708308 0.3895414 0.4067171 0.4186301 0.4233398 0.4353835 0.4401608 0.4473211 0.4505311 0.4542216 0.4750133 0.5197741 0.5408383 0.5456815 0.5691657 0.5845329 0.5895981 0.6089599 0.6637184 0.6866443 0.7601069 0.7921211 0.8170873 0.8252642 0.8446678 0.8460922 0.8654698 0.8960738 0.9081073 0.9141609 0.9724844 1.0364046 1.0425601 1.0627082 1.0720039 1.1026540 1.1055085 1.1119983 1.1357818 1.1379204 1.1513615 1.1531902 1.1591557 1.1673258 1.1708738 1.1718692 1.1845693 1.1867244 1.1925381 1.2080876 1.2219979 1.2517629 1.2535164 1.2673113 1.2880291 1.2960799 1.3218357 1.3461095 1.3616042 1.4063095 1.4171383 1.4238622 1.4444265 1.4524329 1.4645194 1.4984457 1.5516359 1.5803554 1.6408056 1.6538803 1.6762593 1.7000254 1.7347769 1.7431005 1.7767772 1.7930377 1.8142695 1.8414224 1.8427289 1.8997357 1.9027819 1.9327968 1.9392231 1.9491498 1.9750646 1.9914161 1.9993885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6203.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6058.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2824.158 Mflops Seclr4(Backtransform (CPU)) : 0.040 1692.205 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.18182 0.25000 180 MATRIX SIZE 1376 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3824896 -3.3820223 -3.3804934 -3.3799804 -3.3776421 -3.3772522 -3.3763857 -3.3759599 -3.3720488 -3.3715669 -3.3715438 -3.3710883 -2.0354877 -2.0353575 -2.0353118 -2.0352859 -2.0352601 -2.0352554 -2.0351751 -2.0351154 -2.0351140 -2.0350778 -2.0349694 -2.0349486 -2.0343296 -2.0343150 -2.0343074 -2.0343063 -2.0341525 -2.0340907 -2.0340887 -2.0340298 -1.4865660 -1.4808966 -0.4435234 -0.4277419 -0.4171086 -0.4100940 -0.3909664 -0.3786820 -0.2783261 -0.2403708 -0.2355438 -0.2305778 0.1813737 0.1900932 0.2208478 0.2358935 0.2856374 0.2955559 0.3018874 0.3090327 0.3127777 0.3256559 0.3426558 0.3446531 0.3472817 0.3707202 0.3838857 0.3992829 0.4197287 0.4231962 0.4391057 0.4479959 0.4480466 0.4571863 0.4628018 0.4758528 0.5040142 0.5233229 0.5488432 0.5610453 0.5662703 0.5773851 0.6207438 0.6733352 0.6832075 0.7792732 0.7950622 0.8255825 0.8274409 0.8357934 0.8444489 0.8725553 0.8923068 0.9213961 0.9246549 0.9949676 1.0013966 1.0521863 1.0651335 1.0969725 1.0976611 1.1058872 1.1185582 1.1205778 1.1286207 1.1317893 1.1360418 1.1523988 1.1528030 1.1681599 1.1703279 1.1720974 1.1831355 1.2102015 1.2149116 1.2235795 1.2491000 1.2516466 1.2687735 1.2899731 1.3081926 1.3151607 1.3624817 1.3811575 1.3924662 1.4099396 1.4527244 1.4680097 1.4840464 1.5116111 1.5246073 1.5601208 1.5699041 1.6372448 1.6640010 1.6752211 1.6793025 1.6895963 1.7439332 1.7520729 1.7926307 1.8061761 1.8390508 1.8478707 1.8625755 1.8676848 1.9054464 1.9141617 1.9410885 1.9510245 1.9681426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5840.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6409.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2848.859 Mflops Seclr4(Backtransform (CPU)) : 0.040 1725.862 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.83333 0.18182 0.33333 181 MATRIX SIZE 1380 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825359 -3.3819762 -3.3809532 -3.3804314 -3.3776790 -3.3772164 -3.3759324 -3.3755151 -3.3720873 -3.3716013 -3.3715049 -3.3710538 -2.0354753 -2.0353705 -2.0353092 -2.0352790 -2.0352649 -2.0352479 -2.0351881 -2.0351193 -2.0351136 -2.0350933 -2.0349577 -2.0349428 -2.0343579 -2.0343270 -2.0343263 -2.0343232 -2.0341469 -2.0340985 -2.0340912 -2.0340215 -1.4872244 -1.4802784 -0.4401137 -0.4312821 -0.4166664 -0.4075465 -0.3895060 -0.3786888 -0.2863737 -0.2370973 -0.2351958 -0.2300255 0.1797763 0.1837566 0.2139030 0.2445352 0.2839846 0.2910199 0.2996818 0.3089101 0.3258754 0.3263161 0.3372995 0.3499574 0.3555389 0.3697592 0.3822368 0.3943605 0.4187507 0.4262793 0.4430942 0.4488436 0.4511791 0.4627467 0.4718629 0.4750619 0.4877759 0.5055275 0.5514415 0.5561614 0.5581474 0.5643235 0.6210283 0.6775448 0.6796454 0.7938974 0.8010499 0.8264482 0.8272225 0.8434360 0.8688478 0.8792897 0.9205008 0.9426711 0.9436411 0.9610428 0.9800272 1.0330289 1.0739571 1.0743981 1.0971903 1.1002534 1.1019965 1.1114399 1.1134042 1.1234798 1.1452542 1.1456321 1.1568729 1.1618036 1.1672897 1.1736353 1.1819187 1.2166352 1.2178121 1.2303857 1.2393425 1.2427487 1.2649618 1.3108350 1.3218469 1.3249717 1.3683704 1.3799705 1.4014625 1.4196886 1.4478548 1.4919270 1.5043380 1.5478619 1.5609644 1.5856079 1.5931840 1.6380030 1.6520143 1.6697447 1.6732340 1.6921957 1.7013578 1.7591717 1.7929757 1.7943921 1.8322026 1.8370941 1.8387552 1.8569639 1.8666479 1.8882921 1.8970005 1.9213743 1.9621713 1.9920896 1.9927391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1381 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1381 128 allocate hpanel 1.3 MB dimensions 1381 128 allocate spanelus 1.3 MB dimensions 1381 128 allocate slen 1.3 MB dimensions 1381 128 allocate x2 1.3 MB dimensions 1381 128 allocate legendre 17.5 MB dimensions 1381 13 128 allocate al,bl (row) 0.5 MB dimensions 1381 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1381 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1381 4 allocate phsc 0.0 MB dimensions 1381 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5852.865 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5985.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2765.133 Mflops Seclr4(Backtransform (CPU)) : 0.040 1728.365 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.18182 0.41667 182 MATRIX SIZE 1381 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825655 -3.3819468 -3.3812429 -3.3807165 -3.3777022 -3.3771932 -3.3756455 -3.3752359 -3.3721125 -3.3716245 -3.3714808 -3.3710301 -2.0354802 -2.0353531 -2.0353087 -2.0352626 -2.0352542 -2.0352342 -2.0351900 -2.0351242 -2.0351211 -2.0351099 -2.0349505 -2.0349435 -2.0343902 -2.0343293 -2.0343069 -2.0342945 -2.0341432 -2.0341172 -2.0341022 -2.0340281 -1.4876415 -1.4798923 -0.4355524 -0.4326166 -0.4229997 -0.3982619 -0.3886875 -0.3814893 -0.2956732 -0.2389908 -0.2309738 -0.2265067 0.1748225 0.1820154 0.2064041 0.2523806 0.2837958 0.2874416 0.2978234 0.3122355 0.3242061 0.3334515 0.3355475 0.3536773 0.3608873 0.3691752 0.3834755 0.3915719 0.4191564 0.4291565 0.4405244 0.4476272 0.4528136 0.4664278 0.4752862 0.4791453 0.4813201 0.4953916 0.5389311 0.5492940 0.5590360 0.5721892 0.6125925 0.6798609 0.6813775 0.7984483 0.7985101 0.8319320 0.8324675 0.8622060 0.8885676 0.9073420 0.9185769 0.9259655 0.9547168 0.9627525 0.9678749 0.9960279 1.0499212 1.0664138 1.0802994 1.0910121 1.1103307 1.1265847 1.1291913 1.1335676 1.1397286 1.1519459 1.1520217 1.1615985 1.1622866 1.1739139 1.1779163 1.2130477 1.2136487 1.2185428 1.2310242 1.2424530 1.2811843 1.3100554 1.3400328 1.3505195 1.3599352 1.3781159 1.4139197 1.4361479 1.4364492 1.4752531 1.5183911 1.5469502 1.5747576 1.5904882 1.6235773 1.6334498 1.6504813 1.6675445 1.6939542 1.6991673 1.7292672 1.7665470 1.7729534 1.7885235 1.7933673 1.8225404 1.8313931 1.8569340 1.8588094 1.8731347 1.8915187 1.9295628 1.9407311 1.9665067 1.9934370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6257.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6257.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2848.859 Mflops Seclr4(Backtransform (CPU)) : 0.040 1713.960 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.18182 0.50000 183 MATRIX SIZE 1380 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3825769 -3.3819359 -3.3813426 -3.3808119 -3.3777095 -3.3771861 -3.3755474 -3.3751414 -3.3721208 -3.3716332 -3.3714728 -3.3710208 -2.0354819 -2.0353397 -2.0353355 -2.0352659 -2.0352351 -2.0352098 -2.0351870 -2.0351366 -2.0351025 -2.0351003 -2.0349793 -2.0349460 -2.0344178 -2.0343504 -2.0342860 -2.0342643 -2.0341309 -2.0341176 -2.0340930 -2.0340325 -1.4877860 -1.4797612 -0.4317402 -0.4315974 -0.4274158 -0.3927788 -0.3883639 -0.3849763 -0.3030801 -0.2404332 -0.2285675 -0.2219991 0.1735604 0.1782881 0.2004784 0.2574582 0.2851964 0.2854214 0.2974888 0.3180113 0.3204055 0.3323089 0.3375585 0.3556305 0.3638927 0.3691112 0.3840649 0.3908481 0.4164615 0.4311511 0.4386558 0.4427564 0.4544507 0.4677087 0.4761901 0.4812361 0.4847981 0.4938337 0.5318179 0.5438558 0.5591583 0.5939815 0.6014461 0.6784710 0.6886315 0.7946082 0.8035408 0.8264765 0.8389799 0.8662784 0.9036386 0.9039393 0.9051933 0.9317694 0.9391176 0.9581470 0.9617271 1.0041858 1.0374953 1.0662954 1.0679263 1.1005086 1.1291614 1.1297903 1.1326431 1.1389463 1.1465211 1.1483507 1.1546244 1.1565950 1.1671790 1.1701157 1.1749325 1.1978911 1.2085555 1.2203313 1.2310756 1.2434086 1.2955476 1.2983037 1.3457934 1.3574394 1.3646065 1.3810054 1.3871678 1.4288906 1.4531675 1.4670513 1.5245932 1.5345757 1.5707024 1.5786163 1.6230862 1.6233864 1.6525938 1.6712503 1.7066394 1.7247805 1.7497995 1.7558291 1.7755790 1.7899037 1.7947399 1.8253681 1.8349984 1.8521452 1.8752758 1.8786357 1.8955214 1.9422440 1.9447923 1.9632588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5802.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6072.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2741.175 Mflops Seclr4(Backtransform (CPU)) : 0.030 2275.355 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.50000 0.27273 0.00000 184 MATRIX SIZE 1377 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3818042 -3.3816364 -3.3785813 -3.3782131 -3.3781960 -3.3780507 -3.3778908 -3.3778195 -3.3718906 -3.3715955 -3.3715272 -3.3712320 -2.0353999 -2.0353742 -2.0353467 -2.0353430 -2.0352702 -2.0352075 -2.0351459 -2.0351115 -2.0350783 -2.0350667 -2.0350417 -2.0350176 -2.0343287 -2.0343225 -2.0343040 -2.0342879 -2.0341224 -2.0341037 -2.0340626 -2.0340387 -1.4836629 -1.4836556 -0.4513380 -0.4496565 -0.4038765 -0.3992589 -0.3825073 -0.3823613 -0.2664405 -0.2550929 -0.2406982 -0.2230291 0.1944873 0.2030295 0.2211110 0.2445119 0.2813572 0.2960004 0.3021656 0.3037320 0.3064934 0.3158435 0.3176177 0.3326374 0.3724995 0.3726311 0.4011872 0.4060374 0.4223251 0.4278581 0.4315577 0.4319349 0.4367161 0.4379537 0.4391803 0.4556885 0.5293424 0.5350330 0.5806483 0.5931476 0.5956634 0.6074559 0.6339683 0.6390405 0.6654830 0.7361424 0.8186972 0.8187617 0.8422972 0.8682504 0.8763473 0.8964418 0.9073003 0.9075902 0.9406600 0.9535722 0.9886813 0.9967682 1.0271121 1.0395581 1.0707219 1.0744379 1.0820639 1.0940671 1.1257804 1.1381394 1.1417710 1.1519377 1.1628207 1.1711531 1.1777280 1.1852687 1.1937290 1.2049637 1.2259112 1.2331052 1.2494077 1.2593238 1.2621772 1.2751658 1.2896680 1.2986219 1.3538600 1.3626306 1.4172555 1.4193992 1.4219621 1.4572131 1.4771738 1.5011626 1.5036825 1.5548062 1.6288759 1.6471149 1.6493504 1.6676087 1.6905514 1.7461589 1.7617376 1.7900658 1.8089165 1.8090708 1.8143747 1.8593476 1.8895979 1.8948371 1.9011985 1.9375066 1.9463497 1.9668307 1.9852080 1.9993149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6176.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6176.051 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2811.861 Mflops Seclr4(Backtransform (CPU)) : 0.040 1675.490 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.58333 0.27273 0.08333 185 MATRIX SIZE 1374 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3818357 -3.3816051 -3.3791554 -3.3787764 -3.3780861 -3.3778694 -3.3776072 -3.3772568 -3.3719079 -3.3715778 -3.3715426 -3.3712163 -2.0354104 -2.0353723 -2.0353236 -2.0353225 -2.0352650 -2.0352170 -2.0351376 -2.0351243 -2.0351106 -2.0350480 -2.0350341 -2.0350299 -2.0343146 -2.0343139 -2.0342997 -2.0342752 -2.0341384 -2.0340953 -2.0340660 -2.0340429 -1.4844700 -1.4828589 -0.4527449 -0.4449288 -0.4100564 -0.3961218 -0.3878937 -0.3784441 -0.2701764 -0.2472256 -0.2423048 -0.2229298 0.1871564 0.2094792 0.2228146 0.2268733 0.2932106 0.2935783 0.3013695 0.3081481 0.3099779 0.3112006 0.3241760 0.3318023 0.3649429 0.3763890 0.3961173 0.4102028 0.4194080 0.4297124 0.4303886 0.4323182 0.4369135 0.4391727 0.4413291 0.4631169 0.5269793 0.5510556 0.5710617 0.5909321 0.6001551 0.6088647 0.6154386 0.6508609 0.6679838 0.7317998 0.8090682 0.8200854 0.8236372 0.8504179 0.8520227 0.8755319 0.8984883 0.9154359 0.9218792 0.9680458 0.9938199 1.0134184 1.0483200 1.0505244 1.0826764 1.1028218 1.1057140 1.1147900 1.1278386 1.1442005 1.1545566 1.1567315 1.1659618 1.1743636 1.1816005 1.1871531 1.2030573 1.2106467 1.2170414 1.2349135 1.2497818 1.2612812 1.2669118 1.2785227 1.2845416 1.3202959 1.3636051 1.3699604 1.3708743 1.3863262 1.3978938 1.4607819 1.4608262 1.4736093 1.5048099 1.5409966 1.6090852 1.6304372 1.6404327 1.6664151 1.6909772 1.7173391 1.7475733 1.8013332 1.8071174 1.8297165 1.8335502 1.8551092 1.8992524 1.9113159 1.9387856 1.9390722 1.9753213 1.9818571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6108.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5966.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2781.275 Mflops Seclr4(Backtransform (CPU)) : 0.040 1675.031 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.66667 0.27273 0.16667 186 MATRIX SIZE 1369 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3818930 -3.3815470 -3.3798399 -3.3794504 -3.3781300 -3.3778230 -3.3769286 -3.3765867 -3.3719484 -3.3715788 -3.3715376 -3.3711789 -2.0354391 -2.0353701 -2.0353182 -2.0352899 -2.0352414 -2.0352227 -2.0351429 -2.0351331 -2.0351132 -2.0350570 -2.0350044 -2.0349800 -2.0343345 -2.0343058 -2.0343036 -2.0342715 -2.0341244 -2.0340859 -2.0340666 -2.0340179 -1.4852409 -1.4821217 -0.4515887 -0.4379633 -0.4161053 -0.3944058 -0.3939646 -0.3764440 -0.2725825 -0.2468086 -0.2372204 -0.2252740 0.1855689 0.2113693 0.2173643 0.2239419 0.2907717 0.3010021 0.3012227 0.3047521 0.3078333 0.3177109 0.3314159 0.3333078 0.3570639 0.3768916 0.3879626 0.4112311 0.4157204 0.4289965 0.4338048 0.4384174 0.4410668 0.4435974 0.4457846 0.4687776 0.5190343 0.5549050 0.5603226 0.5784138 0.5928748 0.5945239 0.6156840 0.6637171 0.6813455 0.7369094 0.7934859 0.8214165 0.8277346 0.8371098 0.8525507 0.8766976 0.8769464 0.8842526 0.9335985 0.9991801 1.0148494 1.0375013 1.0460489 1.0810856 1.0822160 1.1052343 1.1081844 1.1295000 1.1351063 1.1501178 1.1536461 1.1558966 1.1622794 1.1730498 1.1808952 1.1856903 1.1913126 1.2049122 1.2162752 1.2298265 1.2497129 1.2557871 1.2594580 1.2832925 1.2908145 1.3266184 1.3501884 1.3598599 1.3697890 1.3917970 1.4311960 1.4357886 1.4541372 1.5111860 1.5198635 1.5418880 1.5842031 1.6350495 1.6364045 1.6571043 1.6668844 1.6905495 1.7273655 1.7975451 1.8173564 1.8219364 1.8380740 1.8750926 1.8933855 1.9071025 1.9441147 1.9550638 1.9828446 1.9844371 1.9955153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1365 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1365 128 allocate hpanel 1.3 MB dimensions 1365 128 allocate spanelus 1.3 MB dimensions 1365 128 allocate slen 1.3 MB dimensions 1365 128 allocate x2 1.3 MB dimensions 1365 128 allocate legendre 17.3 MB dimensions 1365 13 128 allocate al,bl (row) 0.5 MB dimensions 1365 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1365 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1365 4 allocate phsc 0.0 MB dimensions 1365 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 6521.287 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5914.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2756.967 Mflops Seclr4(Backtransform (CPU)) : 0.040 1665.257 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.27273 0.25000 187 MATRIX SIZE 1365 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3819488 -3.3814905 -3.3804365 -3.3800362 -3.3781757 -3.3777764 -3.3763383 -3.3760065 -3.3719933 -3.3716197 -3.3714924 -3.3711379 -2.0354565 -2.0353688 -2.0353073 -2.0352708 -2.0352290 -2.0352272 -2.0351657 -2.0351188 -2.0351092 -2.0350552 -2.0349785 -2.0349438 -2.0343235 -2.0342986 -2.0342954 -2.0342761 -2.0341206 -2.0340768 -2.0340767 -2.0339936 -1.4859124 -1.4814983 -0.4481377 -0.4297039 -0.4206198 -0.4017641 -0.3927001 -0.3768120 -0.2756090 -0.2458280 -0.2339343 -0.2278117 0.1891011 0.1988549 0.2222248 0.2284798 0.2879317 0.2997838 0.3036571 0.3043653 0.3045448 0.3219880 0.3376950 0.3380121 0.3498991 0.3751068 0.3830992 0.4043761 0.4193704 0.4273862 0.4392920 0.4432836 0.4438898 0.4504750 0.4540128 0.4714287 0.5078945 0.5333065 0.5560993 0.5703302 0.5795761 0.5829631 0.6185320 0.6759525 0.6824702 0.7555069 0.7908575 0.8221608 0.8276964 0.8480759 0.8536583 0.8604635 0.8867620 0.9010904 0.9436083 1.0053664 1.0341107 1.0469746 1.0557331 1.0588679 1.0918098 1.1093034 1.1187757 1.1254514 1.1328557 1.1410389 1.1426649 1.1505206 1.1580389 1.1582280 1.1724257 1.1763506 1.1923484 1.1945100 1.2111612 1.2220294 1.2515095 1.2544233 1.2561138 1.2849655 1.2967962 1.3030014 1.3541459 1.3704456 1.3791416 1.4127905 1.4496299 1.4715962 1.4807155 1.5169763 1.5458855 1.5570027 1.5870410 1.6175673 1.6353321 1.6421703 1.6779426 1.6882268 1.7191164 1.7883733 1.7952154 1.8095649 1.8400322 1.8633195 1.8705813 1.8991509 1.9347244 1.9411331 1.9568656 1.9570655 1.9701551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1375 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1375 128 allocate hpanel 1.3 MB dimensions 1375 128 allocate spanelus 1.3 MB dimensions 1375 128 allocate slen 1.3 MB dimensions 1375 128 allocate x2 1.3 MB dimensions 1375 128 allocate legendre 17.5 MB dimensions 1375 13 128 allocate al,bl (row) 0.5 MB dimensions 1375 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1375 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1375 4 allocate phsc 0.0 MB dimensions 1375 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6189.546 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 5651.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 2645.913 Mflops Seclr4(Backtransform (CPU)) : 0.040 1689.746 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.83333 0.27273 0.33333 188 MATRIX SIZE 1375 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3819947 -3.3814464 -3.3808948 -3.3804892 -3.3782131 -3.3777396 -3.3758852 -3.3755614 -3.3720333 -3.3716559 -3.3714544 -3.3711038 -2.0354642 -2.0353838 -2.0352933 -2.0352673 -2.0352450 -2.0352187 -2.0351818 -2.0351223 -2.0351185 -2.0350836 -2.0349744 -2.0349537 -2.0343374 -2.0343268 -2.0343107 -2.0342966 -2.0341297 -2.0340968 -2.0340868 -2.0340017 -1.4864342 -1.4810263 -0.4428178 -0.4262852 -0.4174844 -0.4097242 -0.3920268 -0.3798988 -0.2807476 -0.2445778 -0.2321411 -0.2280328 0.1895131 0.1938310 0.2197102 0.2382779 0.2860630 0.2950840 0.2993542 0.3057865 0.3098396 0.3232467 0.3428378 0.3433406 0.3444404 0.3724392 0.3825147 0.3990329 0.4232691 0.4271435 0.4396742 0.4460229 0.4486114 0.4563076 0.4611689 0.4711804 0.4980184 0.5172282 0.5541002 0.5612298 0.5657344 0.5760508 0.6164645 0.6694320 0.6912633 0.7806375 0.7942003 0.8247229 0.8294846 0.8418023 0.8520296 0.8883187 0.9179123 0.9304475 0.9516658 0.9841982 1.0032690 1.0357363 1.0457777 1.0725311 1.0860327 1.0973124 1.1132962 1.1267354 1.1295440 1.1300473 1.1333156 1.1464396 1.1535525 1.1674804 1.1702180 1.1719077 1.1782106 1.1996692 1.2186957 1.2241149 1.2481944 1.2497433 1.2594446 1.2795083 1.2938796 1.3061586 1.3680982 1.3720417 1.3989705 1.4049125 1.4746406 1.4772312 1.5067622 1.5255664 1.5315606 1.5873339 1.6039786 1.6287388 1.6496261 1.6713391 1.6736309 1.7134895 1.7289883 1.7500270 1.7879772 1.8002229 1.8467727 1.8480055 1.8530033 1.8559177 1.9012949 1.9049409 1.9264893 1.9304908 1.9555811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1384 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1384 128 allocate hpanel 1.4 MB dimensions 1384 128 allocate spanelus 1.4 MB dimensions 1384 128 allocate slen 1.4 MB dimensions 1384 128 allocate x2 1.4 MB dimensions 1384 128 allocate legendre 17.6 MB dimensions 1384 13 128 allocate al,bl (row) 0.5 MB dimensions 1384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1384 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1384 4 allocate phsc 0.0 MB dimensions 1384 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6311.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5891.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2761.449 Mflops Seclr4(Backtransform (CPU)) : 0.040 1723.910 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.27273 0.41667 189 MATRIX SIZE 1384 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3820246 -3.3814172 -3.3811850 -3.3807738 -3.3782374 -3.3777168 -3.3756006 -3.3752812 -3.3720587 -3.3716787 -3.3714312 -3.3710797 -2.0354653 -2.0353747 -2.0353139 -2.0352678 -2.0352656 -2.0352234 -2.0351760 -2.0351374 -2.0351290 -2.0351105 -2.0350009 -2.0349630 -2.0343828 -2.0343243 -2.0342911 -2.0342807 -2.0341272 -2.0340891 -2.0340890 -2.0340098 -1.4867658 -1.4807326 -0.4363237 -0.4269665 -0.4177729 -0.4082602 -0.3916492 -0.3854970 -0.2871600 -0.2446308 -0.2300991 -0.2256600 0.1834347 0.1947306 0.2151045 0.2462224 0.2860826 0.2910489 0.2971660 0.3092449 0.3144728 0.3217928 0.3400090 0.3467324 0.3487314 0.3701980 0.3855934 0.3946871 0.4260526 0.4280054 0.4367905 0.4444508 0.4524143 0.4601972 0.4628732 0.4724845 0.4946980 0.5137301 0.5435609 0.5521162 0.5715084 0.5736541 0.6076008 0.6663949 0.6949932 0.7907411 0.7988888 0.8341238 0.8355855 0.8417911 0.8762546 0.9126665 0.9131503 0.9499651 0.9535529 0.9563185 0.9798419 0.9946942 1.0558784 1.0605539 1.0849574 1.1094931 1.1149194 1.1179627 1.1297391 1.1339618 1.1361953 1.1451455 1.1510643 1.1636524 1.1655943 1.1717123 1.1794722 1.2106290 1.2164508 1.2278800 1.2280598 1.2517680 1.2636768 1.2822203 1.3067946 1.3278297 1.3522389 1.3765140 1.3939395 1.4258330 1.4385116 1.4900190 1.4945938 1.5036738 1.5655582 1.6044030 1.6211624 1.6383672 1.6447210 1.6977101 1.7311991 1.7353835 1.7375797 1.7564219 1.7663681 1.7993278 1.8206337 1.8278307 1.8401696 1.8413013 1.8843307 1.9012061 1.9035462 1.9176178 1.9669297 1.9847325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1383 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1383 128 allocate hpanel 1.4 MB dimensions 1383 128 allocate spanelus 1.4 MB dimensions 1383 128 allocate slen 1.4 MB dimensions 1383 128 allocate x2 1.4 MB dimensions 1383 128 allocate legendre 17.6 MB dimensions 1383 13 128 allocate al,bl (row) 0.5 MB dimensions 1383 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1383 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1383 4 allocate phsc 0.0 MB dimensions 1383 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5878.331 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6011.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 2713.076 Mflops Seclr4(Backtransform (CPU)) : 0.040 1721.420 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.27273 0.50000 190 MATRIX SIZE 1383 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3820347 -3.3814071 -3.3812829 -3.3808717 -3.3782455 -3.3777085 -3.3755039 -3.3751868 -3.3720669 -3.3716873 -3.3714224 -3.3710707 -2.0354785 -2.0353636 -2.0353371 -2.0352728 -2.0352491 -2.0352305 -2.0351691 -2.0351398 -2.0351375 -2.0351037 -2.0349972 -2.0349617 -2.0344125 -2.0343166 -2.0343049 -2.0342864 -2.0341167 -2.0341053 -2.0340671 -2.0340189 -1.4868810 -1.4806333 -0.4316568 -0.4260606 -0.4230336 -0.4027493 -0.3913827 -0.3900314 -0.2925431 -0.2452415 -0.2286376 -0.2224226 0.1802686 0.1919181 0.2105766 0.2507129 0.2878047 0.2884674 0.2969836 0.3152196 0.3153060 0.3191546 0.3384146 0.3489326 0.3518842 0.3690439 0.3904025 0.3908594 0.4219605 0.4311486 0.4359657 0.4411182 0.4531805 0.4615510 0.4630597 0.4726140 0.4974208 0.5199264 0.5371935 0.5444891 0.5742064 0.5925762 0.5950228 0.6626831 0.7016775 0.7904983 0.8043834 0.8267266 0.8439516 0.8543255 0.8837758 0.8944188 0.9248748 0.9343695 0.9423812 0.9491511 0.9568534 1.0088216 1.0429733 1.0727850 1.0990584 1.1081517 1.1099679 1.1136252 1.1376238 1.1378605 1.1404453 1.1453631 1.1530225 1.1600734 1.1656713 1.1673794 1.1842724 1.2120001 1.2125783 1.2273519 1.2325332 1.2547977 1.2701462 1.2740503 1.3323959 1.3346585 1.3462142 1.3749692 1.3785967 1.3869766 1.4621473 1.4781550 1.4852379 1.4900764 1.5790852 1.6030433 1.6192116 1.6292571 1.6642779 1.7293107 1.7302304 1.7444984 1.7464652 1.7483325 1.7926778 1.7941568 1.8240110 1.8371932 1.8437134 1.8496036 1.8637720 1.9015366 1.9094795 1.9461703 1.9542798 1.9984324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6162.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5882.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2783.099 Mflops Seclr4(Backtransform (CPU)) : 0.040 1673.052 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.50000 0.36364 0.00000 191 MATRIX SIZE 1373 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3811178 -3.3809500 -3.3787447 -3.3785965 -3.3784888 -3.3782793 -3.3781151 -3.3778858 -3.3718246 -3.3715937 -3.3715294 -3.3712985 -2.0353948 -2.0353690 -2.0353508 -2.0353451 -2.0352416 -2.0351859 -2.0351782 -2.0351446 -2.0350824 -2.0350737 -2.0350521 -2.0350408 -2.0343133 -2.0343110 -2.0343015 -2.0342802 -2.0341257 -2.0340851 -2.0340400 -2.0340389 -1.4836290 -1.4836245 -0.4576600 -0.4566057 -0.4008454 -0.3979729 -0.3766235 -0.3765866 -0.2656770 -0.2495846 -0.2459398 -0.2249373 0.1920456 0.1922152 0.2250734 0.2432745 0.2903530 0.3008633 0.3011154 0.3079402 0.3080398 0.3123778 0.3169649 0.3240778 0.3821210 0.3829383 0.4037143 0.4059153 0.4208842 0.4237379 0.4252236 0.4256554 0.4292407 0.4293034 0.4391222 0.4502758 0.5287711 0.5464790 0.5962277 0.6050955 0.6104635 0.6197032 0.6342673 0.6469875 0.6622866 0.7166418 0.8034556 0.8071168 0.8310162 0.8624599 0.8667584 0.8884071 0.9073310 0.9298745 0.9511057 0.9558836 1.0045943 1.0062977 1.0261345 1.0413559 1.0445365 1.0483745 1.0837663 1.0995147 1.1012968 1.1260273 1.1468619 1.1503121 1.1531489 1.1683756 1.1828369 1.1838860 1.1896212 1.2053522 1.2298079 1.2442061 1.2575351 1.2611673 1.2718431 1.2735593 1.2826876 1.2948758 1.3482247 1.3642222 1.3828513 1.4132406 1.4667337 1.4777438 1.5081924 1.5376390 1.5387659 1.5465273 1.6154025 1.6189187 1.6434550 1.6530820 1.6619509 1.7137652 1.7140422 1.7493985 1.7829567 1.7953003 1.8004853 1.8600031 1.9000375 1.9131339 1.9170960 1.9671838 1.9820513 1.9947177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1368 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1368 128 allocate hpanel 1.3 MB dimensions 1368 128 allocate spanelus 1.3 MB dimensions 1368 128 allocate slen 1.3 MB dimensions 1368 128 allocate x2 1.3 MB dimensions 1368 128 allocate legendre 17.4 MB dimensions 1368 13 128 allocate al,bl (row) 0.5 MB dimensions 1368 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1368 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1368 4 allocate phsc 0.0 MB dimensions 1368 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 141 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6095.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6244.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2797.932 Mflops Seclr4(Backtransform (CPU)) : 0.040 1649.192 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.58333 0.36364 0.08333 192 MATRIX SIZE 1368 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3811472 -3.3809204 -3.3790885 -3.3788456 -3.3787660 -3.3785460 -3.3775436 -3.3773214 -3.3718411 -3.3716094 -3.3715116 -3.3712821 -2.0354010 -2.0353739 -2.0353310 -2.0353261 -2.0352234 -2.0352174 -2.0351567 -2.0351260 -2.0351000 -2.0350510 -2.0350463 -2.0350318 -2.0343128 -2.0343013 -2.0342876 -2.0342752 -2.0341161 -2.0340867 -2.0340370 -2.0340346 -1.4841442 -1.4831220 -0.4578078 -0.4529728 -0.4053720 -0.3964008 -0.3807015 -0.3746035 -0.2693172 -0.2536442 -0.2372756 -0.2228303 0.1879332 0.1975338 0.2240177 0.2300859 0.2982693 0.2990909 0.3061423 0.3061777 0.3086350 0.3122962 0.3182603 0.3253856 0.3742825 0.3861163 0.3953140 0.4115141 0.4215241 0.4254138 0.4264222 0.4271955 0.4293520 0.4313272 0.4390422 0.4564343 0.5296257 0.5660409 0.5895951 0.5974585 0.6026149 0.6195852 0.6202235 0.6517070 0.6724112 0.7086909 0.7809188 0.8151518 0.8391515 0.8428734 0.8568604 0.8669984 0.8951429 0.9186342 0.9449236 0.9620318 1.0068958 1.0287147 1.0319467 1.0403490 1.0675659 1.0720648 1.0984339 1.1129721 1.1252597 1.1323104 1.1496749 1.1590852 1.1708488 1.1802540 1.1828724 1.1853437 1.1929063 1.2146997 1.2408701 1.2419733 1.2564001 1.2629798 1.2775401 1.2787807 1.2915038 1.3017275 1.3347110 1.3377757 1.3718930 1.3866185 1.4133506 1.4679725 1.4978136 1.5139077 1.5367394 1.5465804 1.5864948 1.6208418 1.6348147 1.6409042 1.6669542 1.6892341 1.7062249 1.7716818 1.7760869 1.8208311 1.8522460 1.8787208 1.9044085 1.9050616 1.9452226 1.9636542 1.9862702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 6593.213 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5979.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2787.375 Mflops Seclr4(Backtransform (CPU)) : 0.040 1665.749 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.66667 0.36364 0.16667 193 MATRIX SIZE 1370 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3812030 -3.3808647 -3.3797694 -3.3795211 -3.3788137 -3.3785000 -3.3768653 -3.3766490 -3.3718805 -3.3716468 -3.3714723 -3.3712450 -2.0354442 -2.0353975 -2.0353207 -2.0352943 -2.0352337 -2.0352059 -2.0351527 -2.0351271 -2.0351234 -2.0350482 -2.0350274 -2.0350202 -2.0343099 -2.0342981 -2.0342806 -2.0342758 -2.0341103 -2.0340947 -2.0340379 -2.0340375 -1.4846427 -1.4826636 -0.4552313 -0.4468021 -0.4101708 -0.3958121 -0.3865849 -0.3750010 -0.2710621 -0.2552115 -0.2316835 -0.2234772 0.1898014 0.2068556 0.2180395 0.2234488 0.2944104 0.3025456 0.3031279 0.3062005 0.3084117 0.3134078 0.3247018 0.3264610 0.3658511 0.3849353 0.3870188 0.4134113 0.4162888 0.4287668 0.4325495 0.4336956 0.4358175 0.4362781 0.4403843 0.4616945 0.5248293 0.5716276 0.5768485 0.5838385 0.5965438 0.6060064 0.6095017 0.6626590 0.6778696 0.7104457 0.7821710 0.8272878 0.8379862 0.8421801 0.8451072 0.8695818 0.8912652 0.8997330 0.9307702 0.9904111 1.0135612 1.0290999 1.0361174 1.0747675 1.0848436 1.0919719 1.1072709 1.1095401 1.1262666 1.1392331 1.1563536 1.1567993 1.1738736 1.1765664 1.1824313 1.1910904 1.2025607 1.2065567 1.2165931 1.2349135 1.2555747 1.2618873 1.2722893 1.2723220 1.2959646 1.3224392 1.3341546 1.3431475 1.3484493 1.3876796 1.4221669 1.4529485 1.4621720 1.5349496 1.5417531 1.5491807 1.5751201 1.5923560 1.6145877 1.6383457 1.6884729 1.6993161 1.7002984 1.7767807 1.8181789 1.8404468 1.8454108 1.8820275 1.8935961 1.9364677 1.9442261 1.9550855 1.9624139 1.9716810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 6651.132 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6032.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2789.185 Mflops Seclr4(Backtransform (CPU)) : 0.040 1699.088 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.36364 0.25000 194 MATRIX SIZE 1374 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3812574 -3.3808103 -3.3803637 -3.3801078 -3.3788619 -3.3784529 -3.3762776 -3.3760677 -3.3719250 -3.3716885 -3.3714279 -3.3712026 -2.0354434 -2.0353906 -2.0353035 -2.0352727 -2.0352482 -2.0351972 -2.0351430 -2.0351415 -2.0351358 -2.0350611 -2.0350281 -2.0350033 -2.0343109 -2.0343084 -2.0343051 -2.0342908 -2.0341235 -2.0340914 -2.0340503 -2.0340282 -1.4850819 -1.4822813 -0.4502352 -0.4386119 -0.4142835 -0.3959132 -0.3939979 -0.3780125 -0.2724141 -0.2547792 -0.2291127 -0.2252933 0.1971316 0.2080320 0.2197437 0.2233995 0.2907395 0.2990484 0.2993394 0.3046397 0.3060580 0.3176977 0.3278238 0.3310629 0.3581330 0.3787076 0.3850524 0.4112848 0.4145948 0.4308137 0.4361135 0.4399877 0.4428106 0.4430435 0.4465760 0.4652807 0.5176526 0.5501176 0.5581858 0.5773141 0.5877680 0.5966138 0.6092880 0.6583639 0.6881093 0.7251358 0.8008794 0.8249429 0.8256412 0.8380517 0.8703706 0.8879982 0.8930452 0.9018160 0.9332177 0.9926556 1.0209954 1.0318244 1.0553029 1.0798655 1.0805593 1.0989754 1.1156541 1.1175315 1.1272370 1.1361675 1.1450460 1.1519833 1.1612558 1.1673522 1.1778761 1.1804562 1.1944944 1.2068425 1.2171396 1.2354180 1.2356612 1.2488582 1.2574396 1.2757543 1.2783851 1.2976279 1.3597762 1.3661174 1.3707627 1.4084368 1.4293050 1.4652578 1.4860431 1.5045276 1.5256589 1.5652330 1.5772128 1.5924594 1.6421110 1.6586376 1.6995192 1.6996250 1.7225420 1.7758929 1.8168941 1.8230625 1.8516295 1.8754475 1.8808970 1.9051936 1.9237201 1.9319701 1.9401004 1.9782004 1.9868233 1.9919288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1384 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1384 128 allocate hpanel 1.4 MB dimensions 1384 128 allocate spanelus 1.4 MB dimensions 1384 128 allocate slen 1.4 MB dimensions 1384 128 allocate x2 1.4 MB dimensions 1384 128 allocate legendre 17.6 MB dimensions 1384 13 128 allocate al,bl (row) 0.5 MB dimensions 1384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1384 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1384 4 allocate phsc 0.0 MB dimensions 1384 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5891.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6024.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2783.193 Mflops Seclr4(Backtransform (CPU)) : 0.040 1723.910 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.83333 0.36364 0.33333 195 MATRIX SIZE 1384 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3813013 -3.3808214 -3.3807682 -3.3805609 -3.3789010 -3.3784146 -3.3758259 -3.3756209 -3.3719648 -3.3717253 -3.3713905 -3.3711672 -2.0354556 -2.0354064 -2.0352976 -2.0352727 -2.0352575 -2.0352021 -2.0351831 -2.0351467 -2.0351425 -2.0350724 -2.0350405 -2.0349963 -2.0343407 -2.0343168 -2.0343092 -2.0343013 -2.0341293 -2.0340986 -2.0340689 -2.0340301 -1.4854263 -1.4819952 -0.4433193 -0.4293665 -0.4167209 -0.4026588 -0.3961730 -0.3836524 -0.2749186 -0.2537681 -0.2280812 -0.2260020 0.1991094 0.2071357 0.2221215 0.2340248 0.2881003 0.2944793 0.2944989 0.3014459 0.3039414 0.3202601 0.3309997 0.3373983 0.3518595 0.3732371 0.3858533 0.4066514 0.4174880 0.4333063 0.4370417 0.4409296 0.4485586 0.4488206 0.4529738 0.4663229 0.5134562 0.5320787 0.5520465 0.5638198 0.5740011 0.5911650 0.6072569 0.6492407 0.7035954 0.7487013 0.7968452 0.8224698 0.8272561 0.8548625 0.8647739 0.9078825 0.9223128 0.9272240 0.9412584 0.9824963 1.0151516 1.0228353 1.0504831 1.0758763 1.0813406 1.0854865 1.0970917 1.1080641 1.1221014 1.1393160 1.1498334 1.1568223 1.1609485 1.1661041 1.1713519 1.1746189 1.1957355 1.1994671 1.2165011 1.2231409 1.2438795 1.2516876 1.2539677 1.2668786 1.2710322 1.2887653 1.3598810 1.3779663 1.3804263 1.4145741 1.4438688 1.4520608 1.4857282 1.5182868 1.5330254 1.5889849 1.6113838 1.6183904 1.6572554 1.6844969 1.6896748 1.7359048 1.7504728 1.7831247 1.7837588 1.8034220 1.8437794 1.8480553 1.8577240 1.8840138 1.8930262 1.9016950 1.9176231 1.9538726 1.9977514 1.9980632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1382 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1382 128 allocate hpanel 1.3 MB dimensions 1382 128 allocate spanelus 1.3 MB dimensions 1382 128 allocate slen 1.3 MB dimensions 1382 128 allocate x2 1.3 MB dimensions 1382 128 allocate legendre 17.5 MB dimensions 1382 13 128 allocate al,bl (row) 0.5 MB dimensions 1382 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1382 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1382 4 allocate phsc 0.0 MB dimensions 1382 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5865.589 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6138.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2793.138 Mflops Seclr4(Backtransform (CPU)) : 0.040 1718.932 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.36364 0.41667 196 MATRIX SIZE 1382 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3813289 -3.3811100 -3.3808504 -3.3807362 -3.3789261 -3.3783901 -3.3755422 -3.3753398 -3.3719897 -3.3717483 -3.3713664 -3.3711437 -2.0354608 -2.0354000 -2.0352842 -2.0352736 -2.0352665 -2.0351955 -2.0351825 -2.0351480 -2.0351396 -2.0350713 -2.0350479 -2.0349758 -2.0343678 -2.0343186 -2.0342960 -2.0342715 -2.0341322 -2.0341021 -2.0340585 -2.0340145 -1.4856468 -1.4818190 -0.4354006 -0.4221715 -0.4152139 -0.4116717 -0.3962960 -0.3912040 -0.2786240 -0.2534364 -0.2271277 -0.2247946 0.1932049 0.2117059 0.2197190 0.2445449 0.2847881 0.2904109 0.2932640 0.2992187 0.3062566 0.3193123 0.3348733 0.3427913 0.3479703 0.3693348 0.3896118 0.4022636 0.4228208 0.4351750 0.4352728 0.4377459 0.4513560 0.4528758 0.4542823 0.4655993 0.5127152 0.5318336 0.5449121 0.5591191 0.5664769 0.5887428 0.5999439 0.6436845 0.7168410 0.7736952 0.7779970 0.8273206 0.8407398 0.8538159 0.8799851 0.9000921 0.9398636 0.9409305 0.9548476 0.9658620 0.9816619 1.0255593 1.0347063 1.0679022 1.0743616 1.0950941 1.0980641 1.1216424 1.1229310 1.1368256 1.1389502 1.1516042 1.1645422 1.1681776 1.1712881 1.1777137 1.1867292 1.1977398 1.2232343 1.2258786 1.2379390 1.2537117 1.2557685 1.2664823 1.2787382 1.3023299 1.3550607 1.3627307 1.3628812 1.4053595 1.4368612 1.4728951 1.4781928 1.5054714 1.5684083 1.6206548 1.6323987 1.6416035 1.6616916 1.7113802 1.7124764 1.7488758 1.7567788 1.7636887 1.7758172 1.8114786 1.8178652 1.8204398 1.8598030 1.8712363 1.8894212 1.9099858 1.9168537 1.9360857 1.9673359 1.9941094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6203.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5921.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2778.971 Mflops Seclr4(Backtransform (CPU)) : 0.040 1715.872 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.36364 0.50000 197 MATRIX SIZE 1376 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3813385 -3.3812073 -3.3809473 -3.3807284 -3.3789344 -3.3783809 -3.3754454 -3.3752443 -3.3719971 -3.3717563 -3.3713578 -3.3711357 -2.0354384 -2.0353745 -2.0352815 -2.0352616 -2.0352463 -2.0351958 -2.0351848 -2.0351373 -2.0351302 -2.0350656 -2.0350269 -2.0349615 -2.0343842 -2.0343171 -2.0343095 -2.0342894 -2.0341087 -2.0340857 -2.0340528 -2.0340173 -1.4857240 -1.4817600 -0.4302998 -0.4201504 -0.4172978 -0.4110346 -0.3963825 -0.3960407 -0.2819975 -0.2535286 -0.2265680 -0.2229408 0.1889505 0.2103360 0.2164344 0.2490722 0.2823064 0.2898361 0.2938638 0.2986878 0.3112765 0.3180291 0.3371378 0.3443201 0.3485848 0.3673501 0.3948265 0.3989615 0.4277092 0.4321563 0.4324543 0.4368742 0.4517616 0.4540665 0.4543001 0.4631413 0.5147965 0.5398048 0.5454766 0.5479989 0.5768868 0.5886382 0.5972215 0.6393098 0.7264327 0.7764503 0.7877430 0.8281794 0.8419629 0.8480305 0.8820164 0.9004249 0.9216672 0.9221041 0.9415992 0.9539763 0.9996822 1.0184146 1.0526363 1.0571587 1.0729397 1.0922896 1.1118532 1.1228333 1.1273660 1.1445920 1.1466556 1.1516415 1.1574172 1.1631841 1.1671998 1.1728653 1.1968598 1.2079473 1.2226446 1.2311724 1.2321375 1.2542348 1.2564259 1.2688593 1.2983138 1.3156374 1.3376796 1.3446007 1.3699670 1.3702575 1.4568711 1.4612585 1.4690779 1.4844200 1.5886157 1.6325801 1.6355143 1.6578876 1.6730724 1.6972889 1.7398802 1.7406615 1.7407799 1.7802301 1.7844855 1.8032466 1.8371414 1.8482486 1.8657596 1.8817181 1.8820876 1.9069958 1.9115547 1.9681173 1.9781676 1.9800990 1.9864268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1363 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1363 128 allocate hpanel 1.3 MB dimensions 1363 128 allocate spanelus 1.3 MB dimensions 1363 128 allocate slen 1.3 MB dimensions 1363 128 allocate x2 1.3 MB dimensions 1363 128 allocate legendre 17.3 MB dimensions 1363 13 128 allocate al,bl (row) 0.5 MB dimensions 1363 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1363 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1363 4 allocate phsc 0.0 MB dimensions 1363 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 140 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6028.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5888.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2813.488 Mflops Seclr4(Backtransform (CPU)) : 0.040 1625.548 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.45455 0.00000 198 MATRIX SIZE 1363 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3803350 -3.3801674 -3.3795226 -3.3793555 -3.3784330 -3.3783547 -3.3780404 -3.3779614 -3.3717482 -3.3716689 -3.3714530 -3.3713737 -2.0353823 -2.0353718 -2.0353483 -2.0353456 -2.0352033 -2.0351899 -2.0351569 -2.0351481 -2.0350629 -2.0350559 -2.0350541 -2.0350529 -2.0343109 -2.0343092 -2.0342928 -2.0342895 -2.0341035 -2.0341009 -2.0340400 -2.0340394 -1.4836082 -1.4836066 -0.4607786 -0.4604195 -0.3985630 -0.3975921 -0.3736549 -0.3736520 -0.2628084 -0.2573401 -0.2369084 -0.2295755 0.1878228 0.1887044 0.2311502 0.2380253 0.3001988 0.3027541 0.3061162 0.3073246 0.3076220 0.3111874 0.3155822 0.3160276 0.3932753 0.3946334 0.4035223 0.4045310 0.4143561 0.4170797 0.4171873 0.4193137 0.4267609 0.4282438 0.4421528 0.4458069 0.5365659 0.5469703 0.5948219 0.5999715 0.6323793 0.6347125 0.6395667 0.6535718 0.6728010 0.6929324 0.7821848 0.7897285 0.8583191 0.8625072 0.8669257 0.8756594 0.8925847 0.9037269 0.9716349 0.9730568 1.0063245 1.0187190 1.0228628 1.0232901 1.0527861 1.0779352 1.0903303 1.0954283 1.1012227 1.1129228 1.1296221 1.1408980 1.1607855 1.1624306 1.1700225 1.1797316 1.1866032 1.1866181 1.2362747 1.2401348 1.2604123 1.2610050 1.2711819 1.2723858 1.2796867 1.2904511 1.3484145 1.3756255 1.3830831 1.4031064 1.5227592 1.5258698 1.5332122 1.5513641 1.5559959 1.5707587 1.5806909 1.5945650 1.6119295 1.6372190 1.6530370 1.6626365 1.6821927 1.7415738 1.7490676 1.7643463 1.8437487 1.8675381 1.8868639 1.8884264 1.9397437 1.9672913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1371 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1371 128 allocate hpanel 1.3 MB dimensions 1371 128 allocate spanelus 1.3 MB dimensions 1371 128 allocate slen 1.3 MB dimensions 1371 128 allocate x2 1.3 MB dimensions 1371 128 allocate legendre 17.4 MB dimensions 1371 13 128 allocate al,bl (row) 0.5 MB dimensions 1371 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1371 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1371 4 allocate phsc 0.0 MB dimensions 1371 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 140 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6135.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5992.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2748.787 Mflops Seclr4(Backtransform (CPU)) : 0.040 1644.686 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.58333 0.45455 0.08333 199 MATRIX SIZE 1371 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3803634 -3.3801411 -3.3795475 -3.3793330 -3.3790005 -3.3789234 -3.3774703 -3.3773946 -3.3717652 -3.3716856 -3.3714368 -3.3713580 -2.0354033 -2.0354005 -2.0353375 -2.0353310 -2.0352058 -2.0351870 -2.0351835 -2.0351560 -2.0350698 -2.0350658 -2.0350571 -2.0350558 -2.0343098 -2.0343079 -2.0342896 -2.0342853 -2.0341196 -2.0341069 -2.0340496 -2.0340474 -1.4837896 -1.4834393 -0.4596348 -0.4579995 -0.4010757 -0.3979737 -0.3759221 -0.3738161 -0.2665465 -0.2612538 -0.2302845 -0.2251959 0.1882527 0.1906838 0.2268295 0.2296390 0.3029110 0.3048166 0.3055413 0.3082332 0.3088859 0.3122038 0.3142801 0.3187773 0.3842747 0.3923150 0.3978661 0.4100877 0.4172296 0.4194090 0.4212625 0.4230252 0.4261586 0.4276250 0.4443121 0.4501644 0.5414121 0.5593735 0.5911509 0.5967687 0.6231962 0.6246111 0.6361694 0.6612351 0.6653550 0.6826109 0.7778744 0.7996982 0.8433196 0.8478387 0.8596839 0.8669505 0.8791446 0.9251419 0.9500655 0.9668068 1.0070315 1.0127311 1.0410959 1.0503797 1.0691223 1.0843293 1.0980960 1.1022351 1.1120255 1.1291800 1.1456122 1.1543586 1.1716115 1.1767848 1.1847922 1.1857450 1.1863223 1.2078713 1.2341611 1.2355096 1.2597065 1.2613545 1.2707492 1.2799965 1.2857198 1.2973010 1.3242437 1.3610942 1.3663022 1.3745706 1.4686466 1.4967572 1.5281951 1.5354225 1.5456730 1.5481842 1.5611027 1.5812821 1.5929529 1.6454197 1.6526300 1.6678563 1.7257558 1.7452312 1.7571920 1.8072414 1.8558628 1.8631672 1.8974999 1.9073305 1.9604334 1.9782494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1368 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1368 128 allocate hpanel 1.3 MB dimensions 1368 128 allocate spanelus 1.3 MB dimensions 1368 128 allocate slen 1.3 MB dimensions 1368 128 allocate x2 1.3 MB dimensions 1368 128 allocate legendre 17.4 MB dimensions 1368 13 128 allocate al,bl (row) 0.5 MB dimensions 1368 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1368 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1368 4 allocate phsc 0.0 MB dimensions 1368 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 6564.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6244.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2821.056 Mflops Seclr4(Backtransform (CPU)) : 0.040 1660.889 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.66667 0.45455 0.16667 200 MATRIX SIZE 1368 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3804163 -3.3800895 -3.3796914 -3.3795991 -3.3795964 -3.3792718 -3.3767943 -3.3767203 -3.3718035 -3.3717232 -3.3713972 -3.3713196 -2.0354089 -2.0353915 -2.0353143 -2.0352973 -2.0351954 -2.0351944 -2.0351713 -2.0351593 -2.0350898 -2.0350596 -2.0350380 -2.0350324 -2.0343146 -2.0342968 -2.0342880 -2.0342799 -2.0341145 -2.0341045 -2.0340386 -2.0340384 -1.4839754 -1.4832974 -0.4557182 -0.4528693 -0.4042191 -0.3992326 -0.3804933 -0.3764944 -0.2680069 -0.2627350 -0.2266277 -0.2237391 0.1936695 0.1988585 0.2221460 0.2234779 0.2975548 0.3000772 0.3058080 0.3080688 0.3126119 0.3129715 0.3179957 0.3192686 0.3749656 0.3824933 0.3963665 0.4073426 0.4207256 0.4251378 0.4262781 0.4292112 0.4322043 0.4334533 0.4467613 0.4542094 0.5384019 0.5573232 0.5950091 0.5958564 0.5992504 0.6038678 0.6264785 0.6529865 0.6701793 0.6847303 0.7995740 0.8225870 0.8318510 0.8332958 0.8594848 0.8716222 0.8878466 0.9312858 0.9335933 0.9583770 1.0099369 1.0152011 1.0423132 1.0669914 1.0868612 1.0935557 1.1003145 1.1242672 1.1264218 1.1364187 1.1476907 1.1523723 1.1784316 1.1806814 1.1888188 1.1930205 1.1949659 1.2102487 1.2188845 1.2219323 1.2513480 1.2532643 1.2665914 1.2681939 1.3012863 1.3089764 1.3423711 1.3464424 1.3686263 1.3987494 1.4153821 1.4785552 1.4803633 1.5047318 1.5127207 1.5495240 1.5576977 1.5600845 1.6452487 1.6491282 1.6772309 1.6978847 1.7573519 1.7681731 1.7701381 1.8437547 1.8652983 1.8693975 1.8990312 1.8995560 1.9439607 1.9524334 1.9743824 1.9856294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6176.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6032.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2744.912 Mflops Seclr4(Backtransform (CPU)) : 0.040 1699.088 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.75000 0.45455 0.25000 201 MATRIX SIZE 1374 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3804689 -3.3802806 -3.3801990 -3.3800260 -3.3796475 -3.3792249 -3.3762084 -3.3761372 -3.3718470 -3.3717662 -3.3713535 -3.3712768 -2.0354448 -2.0353996 -2.0352992 -2.0352865 -2.0352102 -2.0351823 -2.0351691 -2.0351625 -2.0351078 -2.0350621 -2.0350393 -2.0350220 -2.0343180 -2.0343111 -2.0342984 -2.0342915 -2.0341223 -2.0341002 -2.0340382 -2.0340347 -1.4841472 -1.4831876 -0.4493869 -0.4454511 -0.4072217 -0.4008241 -0.3871857 -0.3816815 -0.2682846 -0.2625045 -0.2255676 -0.2242752 0.2043064 0.2115887 0.2164282 0.2218604 0.2934027 0.2960812 0.2986441 0.3025762 0.3107339 0.3175957 0.3200643 0.3244867 0.3667521 0.3743430 0.3950084 0.4062400 0.4190005 0.4270429 0.4315203 0.4358429 0.4416146 0.4429878 0.4491629 0.4575298 0.5322463 0.5480701 0.5674175 0.5784741 0.5944033 0.6009742 0.6172071 0.6391278 0.6859913 0.6983396 0.8135993 0.8200700 0.8417869 0.8603082 0.8691977 0.8786452 0.8891934 0.9172467 0.9443894 0.9674433 1.0159357 1.0222818 1.0375213 1.0514159 1.1014714 1.1129050 1.1198055 1.1232797 1.1270718 1.1300373 1.1518333 1.1560446 1.1589546 1.1607407 1.1774386 1.1830125 1.2007106 1.2087682 1.2107052 1.2193739 1.2422276 1.2441000 1.2630897 1.2676247 1.2875027 1.2959218 1.3615727 1.3627625 1.3785805 1.4218931 1.4251801 1.4539350 1.4573853 1.4868093 1.5093635 1.5439186 1.5787666 1.5862332 1.6552630 1.6720281 1.7143037 1.7143454 1.7709330 1.7891155 1.7976061 1.8431780 1.8573708 1.8745497 1.8872938 1.9002498 1.9024689 1.9214910 1.9292036 1.9546880 1.9749361 1.9772877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6243.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5959.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 2710.453 Mflops Seclr4(Backtransform (CPU)) : 0.040 1711.477 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.83333 0.45455 0.33333 202 MATRIX SIZE 1379 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3807372 -3.3806486 -3.3805107 -3.3799899 -3.3796878 -3.3791856 -3.3757580 -3.3756880 -3.3718848 -3.3718033 -3.3713170 -3.3712402 -2.0354329 -2.0354163 -2.0352847 -2.0352698 -2.0352331 -2.0351856 -2.0351597 -2.0351511 -2.0351201 -2.0350737 -2.0350390 -2.0350017 -2.0343415 -2.0343173 -2.0342977 -2.0342917 -2.0341249 -2.0341111 -2.0340486 -2.0340328 -1.4842870 -1.4831114 -0.4412258 -0.4364286 -0.4093523 -0.4021633 -0.3955981 -0.3891245 -0.2688811 -0.2619898 -0.2254809 -0.2248723 0.2078650 0.2161959 0.2214728 0.2315424 0.2851210 0.2881142 0.2940811 0.2989912 0.3079482 0.3160039 0.3268193 0.3313022 0.3602097 0.3679780 0.3957948 0.4076371 0.4161739 0.4265819 0.4362840 0.4416584 0.4480518 0.4490617 0.4500651 0.4590712 0.5308436 0.5447998 0.5460809 0.5578494 0.5850686 0.5971917 0.6098875 0.6292170 0.7069384 0.7201707 0.8016757 0.8165096 0.8574714 0.8628723 0.8698894 0.9013981 0.9275319 0.9282244 0.9619508 0.9651613 1.0100248 1.0149349 1.0346523 1.0445966 1.0930262 1.0996057 1.1020273 1.1148923 1.1272143 1.1373705 1.1418730 1.1537531 1.1607151 1.1629076 1.1742560 1.1752804 1.2037721 1.2099664 1.2184829 1.2280915 1.2393699 1.2491309 1.2522408 1.2605060 1.2756392 1.2792307 1.3436803 1.3603429 1.3916974 1.4089605 1.4404476 1.4526603 1.4632547 1.4826574 1.5408311 1.5589234 1.6380677 1.6419570 1.6624556 1.6736974 1.7132412 1.7423896 1.7784285 1.7904640 1.8106409 1.8168383 1.8376057 1.8392699 1.8654794 1.8904552 1.8912294 1.9077133 1.9100528 1.9395354 1.9720785 1.9768237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1382 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1382 128 allocate hpanel 1.3 MB dimensions 1382 128 allocate spanelus 1.3 MB dimensions 1382 128 allocate slen 1.3 MB dimensions 1382 128 allocate x2 1.3 MB dimensions 1382 128 allocate legendre 17.5 MB dimensions 1382 13 128 allocate al,bl (row) 0.5 MB dimensions 1382 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1382 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1382 4 allocate phsc 0.0 MB dimensions 1382 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5865.589 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5865.589 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2838.188 Mflops Seclr4(Backtransform (CPU)) : 0.040 1718.932 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.45455 0.41667 203 MATRIX SIZE 1382 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3810243 -3.3809351 -3.3805377 -3.3799639 -3.3797135 -3.3791600 -3.3754753 -3.3754062 -3.3719098 -3.3718277 -3.3712928 -3.3712166 -2.0354305 -2.0354155 -2.0352802 -2.0352760 -2.0352442 -2.0352030 -2.0351537 -2.0351414 -2.0351275 -2.0351019 -2.0350429 -2.0350078 -2.0343587 -2.0343274 -2.0342958 -2.0342827 -2.0341287 -2.0341255 -2.0340590 -2.0340450 -1.4843789 -1.4830675 -0.4323543 -0.4271249 -0.4100676 -0.4051166 -0.4024250 -0.3978479 -0.2704355 -0.2621837 -0.2250645 -0.2243963 0.2035363 0.2136138 0.2315140 0.2470412 0.2716350 0.2786652 0.2964330 0.3016447 0.3048018 0.3133390 0.3325301 0.3371860 0.3559211 0.3636685 0.3996498 0.4122147 0.4123489 0.4237167 0.4396359 0.4456210 0.4479058 0.4504426 0.4507085 0.4579329 0.5318226 0.5420401 0.5436020 0.5526810 0.5745948 0.5910782 0.6052629 0.6225637 0.7314889 0.7455654 0.7783499 0.8029491 0.8673450 0.8700131 0.8808487 0.9084335 0.9246445 0.9578141 0.9592180 0.9638193 0.9890330 1.0071111 1.0343998 1.0610759 1.0736113 1.0923409 1.1062349 1.1176762 1.1228715 1.1284567 1.1424307 1.1524362 1.1641068 1.1657710 1.1761721 1.1775165 1.1976702 1.2012247 1.2265594 1.2353943 1.2407236 1.2471840 1.2512885 1.2679831 1.2788189 1.2830715 1.3274726 1.3319186 1.3707940 1.3857096 1.4513361 1.4690139 1.4734979 1.4802274 1.5800249 1.6002169 1.6474241 1.6592147 1.7070088 1.7125479 1.7197387 1.7444523 1.7582145 1.7606654 1.7853223 1.8002471 1.8143654 1.8191230 1.8782100 1.8831231 1.9000623 1.9100656 1.9246483 1.9476686 1.9565633 1.9800409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1384 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1384 128 allocate hpanel 1.4 MB dimensions 1384 128 allocate spanelus 1.4 MB dimensions 1384 128 allocate slen 1.4 MB dimensions 1384 128 allocate x2 1.4 MB dimensions 1384 128 allocate legendre 17.6 MB dimensions 1384 13 128 allocate al,bl (row) 0.5 MB dimensions 1384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1384 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1384 4 allocate phsc 0.0 MB dimensions 1384 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5891.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5891.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2827.724 Mflops Seclr4(Backtransform (CPU)) : 0.040 1735.882 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.45455 0.50000 204 MATRIX SIZE 1384 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3811219 -3.3810322 -3.3805472 -3.3799552 -3.3797230 -3.3791512 -3.3753792 -3.3753110 -3.3719181 -3.3718357 -3.3712845 -3.3712084 -2.0354532 -2.0354094 -2.0352654 -2.0352589 -2.0352586 -2.0352121 -2.0351491 -2.0351392 -2.0351361 -2.0351108 -2.0350532 -2.0350271 -2.0343694 -2.0343262 -2.0343149 -2.0343011 -2.0341342 -2.0341258 -2.0340605 -2.0340543 -1.4844120 -1.4830540 -0.4270925 -0.4220566 -0.4106035 -0.4091556 -0.4034419 -0.4022430 -0.2720628 -0.2626487 -0.2247508 -0.2236264 0.1993998 0.2102769 0.2327722 0.2579668 0.2601523 0.2760333 0.3011827 0.3018325 0.3062945 0.3115035 0.3358855 0.3408401 0.3543897 0.3617835 0.4050802 0.4090984 0.4188383 0.4195310 0.4408457 0.4438434 0.4470174 0.4506061 0.4506577 0.4544718 0.5314528 0.5395764 0.5481172 0.5593556 0.5749316 0.5936203 0.6024726 0.6175290 0.7583846 0.7604628 0.7645272 0.7937087 0.8641652 0.8671682 0.8956932 0.9100661 0.9135278 0.9196366 0.9201955 0.9504696 1.0259314 1.0433542 1.0457725 1.0519511 1.0694470 1.0751233 1.0885521 1.1142800 1.1453848 1.1472822 1.1503439 1.1518183 1.1582175 1.1588507 1.1794759 1.1829573 1.1912892 1.1976981 1.2332257 1.2374932 1.2453751 1.2465826 1.2482583 1.2808320 1.2871664 1.2987809 1.3132757 1.3276191 1.3513684 1.3607213 1.4519166 1.4617907 1.4671256 1.4686058 1.6118064 1.6452938 1.6494419 1.6522160 1.6883778 1.6971902 1.7448033 1.7494445 1.7562400 1.7596540 1.7839556 1.7950679 1.8422212 1.8463240 1.8690379 1.8910548 1.9145378 1.9216909 1.9300332 1.9343716 1.9539276 1.9946174 1.9994770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1382 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1382 128 allocate hpanel 1.3 MB dimensions 1382 128 allocate spanelus 1.3 MB dimensions 1382 128 allocate slen 1.3 MB dimensions 1382 128 allocate x2 1.3 MB dimensions 1382 128 allocate legendre 17.5 MB dimensions 1382 13 128 allocate al,bl (row) 0.5 MB dimensions 1382 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1382 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1382 4 allocate phsc 0.0 MB dimensions 1382 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6284.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5998.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2749.495 Mflops Seclr4(Backtransform (CPU)) : 0.030 2291.909 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.66667 0.00000 0.00000 205 MATRIX SIZE 1382 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3828930 -3.3825370 -3.3799439 -3.3793487 -3.3771450 -3.3770195 -3.3768501 -3.3764974 -3.3720457 -3.3716318 -3.3714828 -3.3710867 -2.0354648 -2.0353259 -2.0353166 -2.0352872 -2.0352859 -2.0352643 -2.0351496 -2.0351371 -2.0351292 -2.0350733 -2.0350037 -2.0349859 -2.0343254 -2.0343072 -2.0343030 -2.0342987 -2.0341779 -2.0340752 -2.0340637 -2.0340495 -1.4861234 -1.4813639 -0.4318159 -0.4265293 -0.4191421 -0.4078496 -0.3942176 -0.3929729 -0.2716750 -0.2503738 -0.2323507 -0.2272749 0.1744194 0.1935627 0.2315082 0.2370735 0.2869913 0.2941662 0.2955010 0.3039714 0.3223356 0.3260795 0.3411283 0.3432892 0.3440406 0.3651576 0.3930579 0.4035685 0.4144926 0.4284556 0.4362431 0.4372707 0.4503750 0.4560155 0.4569915 0.4868728 0.5287897 0.5375488 0.5396415 0.5430478 0.5769050 0.5840073 0.5876893 0.6833135 0.6906353 0.7386947 0.7714748 0.8298084 0.8346367 0.8457547 0.8466863 0.8806594 0.9018648 0.9268207 0.9661508 0.9692574 0.9800265 1.0232008 1.0247280 1.0892718 1.1113376 1.1153170 1.1260411 1.1362832 1.1519496 1.1526858 1.1569749 1.1573934 1.1641994 1.1696338 1.1742260 1.1784686 1.2014378 1.2076073 1.2155265 1.2306488 1.2468053 1.2582718 1.2922803 1.3099438 1.3106547 1.3280060 1.3309093 1.3490489 1.3508299 1.3733342 1.4133520 1.4261806 1.4386847 1.5346344 1.5501179 1.5717737 1.6016884 1.6080737 1.6651324 1.7221849 1.7228175 1.7268006 1.7314446 1.7330330 1.7588530 1.7684810 1.8563541 1.8852059 1.8857240 1.9010950 1.9184452 1.9251729 1.9450811 1.9805596 1.9850623 1.9985168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5827.473 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5959.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2731.628 Mflops Seclr4(Backtransform (CPU)) : 0.040 1735.247 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.75000 0.00000 0.08333 206 MATRIX SIZE 1379 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829513 -3.3824776 -3.3805417 -3.3799331 -3.3771871 -3.3768075 -3.3764267 -3.3759200 -3.3720925 -3.3715853 -3.3715223 -3.3710473 -2.0354757 -2.0353430 -2.0352843 -2.0352775 -2.0352760 -2.0352696 -2.0351698 -2.0351363 -2.0351204 -2.0350832 -2.0349886 -2.0349496 -2.0343617 -2.0343513 -2.0343274 -2.0343064 -2.0341342 -2.0340636 -2.0340572 -2.0340464 -1.4871248 -1.4803899 -0.4337335 -0.4323558 -0.4240499 -0.3987356 -0.3898269 -0.3886550 -0.2741447 -0.2450374 -0.2391586 -0.2267424 0.1729519 0.1777167 0.2259797 0.2378904 0.2842129 0.2896421 0.3003013 0.3146756 0.3259447 0.3312940 0.3365948 0.3490534 0.3596316 0.3673865 0.3846361 0.3960086 0.4063657 0.4293534 0.4382346 0.4517112 0.4533154 0.4633948 0.4666014 0.4909540 0.5115259 0.5302940 0.5375851 0.5378233 0.5395588 0.5719205 0.6151530 0.6625044 0.6916776 0.7737431 0.7740437 0.8372059 0.8389669 0.8500879 0.8585009 0.8640861 0.9226097 0.9450176 0.9512807 0.9564286 0.9630194 1.0032775 1.0229894 1.0934302 1.1009430 1.1279633 1.1343923 1.1361149 1.1385579 1.1508395 1.1551932 1.1589734 1.1622231 1.1673488 1.1698148 1.1704055 1.1910475 1.2096551 1.2279280 1.2338643 1.2434320 1.2565046 1.2859828 1.3132878 1.3196210 1.3477943 1.3504469 1.3685525 1.3883797 1.4260162 1.4329625 1.4334936 1.4695901 1.5220866 1.5347208 1.5557778 1.5835963 1.6099600 1.6791625 1.6965133 1.7108999 1.7236909 1.7374413 1.7610787 1.7706548 1.7783158 1.7955938 1.8420085 1.8615041 1.8743972 1.8959162 1.8974683 1.9118193 1.9355899 1.9552879 1.9557461 1.9661440 1.9976177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1389 allocate HS 14.7 MB allocate Z 7.4 MB allocate spanel 1.4 MB dimensions 1389 128 allocate hpanel 1.4 MB dimensions 1389 128 allocate spanelus 1.4 MB dimensions 1389 128 allocate slen 1.4 MB dimensions 1389 128 allocate x2 1.4 MB dimensions 1389 128 allocate legendre 17.6 MB dimensions 1389 13 128 allocate al,bl (row) 0.5 MB dimensions 1389 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1389 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1389 4 allocate phsc 0.0 MB dimensions 1389 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6380.540 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5955.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 2727.559 Mflops Seclr4(Backtransform (CPU)) : 0.050 1408.404 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.83333 0.00000 0.16667 207 MATRIX SIZE 1389 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829979 -3.3824301 -3.3810035 -3.3803840 -3.3772226 -3.3767726 -3.3759724 -3.3754759 -3.3721318 -3.3715565 -3.3715480 -3.3710139 -2.0355134 -2.0353641 -2.0353143 -2.0352804 -2.0352723 -2.0352723 -2.0351982 -2.0351418 -2.0351225 -2.0350875 -2.0349745 -2.0349425 -2.0343719 -2.0343533 -2.0343531 -2.0343171 -2.0341354 -2.0340904 -2.0340632 -2.0340542 -1.4878972 -1.4796462 -0.4387914 -0.4320443 -0.4277760 -0.3899789 -0.3877670 -0.3843064 -0.2803452 -0.2423538 -0.2420878 -0.2257089 0.1669191 0.1750559 0.2163603 0.2454339 0.2822820 0.2850759 0.2990034 0.3090649 0.3312189 0.3336805 0.3444361 0.3561572 0.3686156 0.3761237 0.3788656 0.3913562 0.4031636 0.4281312 0.4424781 0.4528324 0.4622363 0.4686370 0.4802424 0.4933427 0.4934521 0.4999215 0.5302758 0.5335293 0.5380876 0.5589005 0.6255109 0.6570289 0.6866061 0.7769440 0.7912798 0.8372116 0.8495096 0.8568309 0.8822334 0.9040232 0.9107075 0.9525851 0.9562119 0.9571442 0.9650290 1.0008057 1.0138593 1.0565725 1.0691123 1.0912549 1.1385518 1.1431561 1.1436880 1.1470768 1.1476364 1.1538738 1.1568431 1.1595312 1.1706346 1.1752244 1.1870924 1.2223210 1.2228733 1.2248037 1.2258235 1.2416233 1.2912915 1.3100238 1.3153916 1.3720148 1.3962579 1.4076556 1.4200160 1.4374563 1.4710651 1.4867920 1.5325210 1.5329551 1.5342499 1.5448939 1.5756769 1.6091718 1.6655370 1.6811881 1.7042960 1.7167545 1.7245478 1.7573312 1.7673356 1.7679335 1.7994774 1.8192665 1.8214466 1.8356791 1.8379006 1.8525439 1.8640398 1.9152425 1.9304325 1.9370179 1.9669473 1.9712147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1383 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1383 128 allocate hpanel 1.4 MB dimensions 1383 128 allocate spanelus 1.4 MB dimensions 1383 128 allocate slen 1.4 MB dimensions 1383 128 allocate x2 1.4 MB dimensions 1383 128 allocate legendre 17.6 MB dimensions 1383 13 128 allocate al,bl (row) 0.5 MB dimensions 1383 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1383 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1383 4 allocate phsc 0.0 MB dimensions 1383 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5878.331 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6011.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 2713.076 Mflops Seclr4(Backtransform (CPU)) : 0.040 1745.329 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.00000 0.25000 208 MATRIX SIZE 1383 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3830283 -3.3823982 -3.3812925 -3.3806665 -3.3772447 -3.3767493 -3.3756847 -3.3751979 -3.3721587 -3.3715791 -3.3715233 -3.3709910 -2.0355268 -2.0353592 -2.0353419 -2.0352724 -2.0352433 -2.0352396 -2.0351869 -2.0351299 -2.0351258 -2.0350814 -2.0349328 -2.0349002 -2.0344291 -2.0343515 -2.0343253 -2.0343123 -2.0341476 -2.0341145 -2.0340906 -2.0340271 -1.4883853 -1.4791805 -0.4411868 -0.4315089 -0.4301210 -0.3866177 -0.3832508 -0.3815381 -0.2905342 -0.2410465 -0.2398211 -0.2244587 0.1614502 0.1761964 0.2079341 0.2531766 0.2813813 0.2813907 0.2964229 0.3074417 0.3276997 0.3329421 0.3571170 0.3606712 0.3696963 0.3761647 0.3821220 0.3905019 0.4137970 0.4267565 0.4493498 0.4535709 0.4575784 0.4670644 0.4720854 0.4763103 0.4946781 0.5016047 0.5241350 0.5388510 0.5389854 0.5493311 0.6144988 0.6747910 0.6818579 0.7787340 0.7827148 0.8405068 0.8624534 0.8776636 0.8834816 0.9244220 0.9275837 0.9555783 0.9560699 0.9680134 0.9902377 1.0016559 1.0035686 1.0343003 1.0454127 1.0469174 1.1200733 1.1368668 1.1392936 1.1474192 1.1513666 1.1515454 1.1590740 1.1591187 1.1683461 1.1793903 1.1837876 1.1949729 1.2050225 1.2245901 1.2339513 1.2391650 1.3023288 1.3094835 1.3223331 1.3891155 1.3897138 1.4251174 1.4600156 1.4921333 1.4961319 1.5075706 1.5307687 1.5548169 1.5696264 1.5793719 1.5969511 1.6084875 1.6370572 1.6444417 1.6471871 1.7285758 1.7294294 1.7409744 1.7519274 1.7550853 1.7690220 1.7873053 1.8010470 1.8195980 1.8224595 1.8451489 1.8773674 1.9056308 1.9316792 1.9317461 1.9372943 1.9965424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 147 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6216.594 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5934.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 2698.677 Mflops Seclr4(Backtransform (CPU)) : 0.040 1742.069 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.00000 0.33333 209 MATRIX SIZE 1377 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3830381 -3.3823890 -3.3813917 -3.3807635 -3.3772531 -3.3767396 -3.3755866 -3.3751003 -3.3721670 -3.3715856 -3.3715142 -3.3709831 -2.0354724 -2.0353563 -2.0353311 -2.0352805 -2.0352602 -2.0352207 -2.0352111 -2.0351723 -2.0351150 -2.0350757 -2.0348970 -2.0348883 -2.0344122 -2.0343527 -2.0343217 -2.0343182 -2.0341679 -2.0341197 -2.0341007 -2.0339919 -1.4885538 -1.4790220 -0.4407526 -0.4312305 -0.4309591 -0.3862444 -0.3805911 -0.3805837 -0.3002222 -0.2409922 -0.2339107 -0.2237339 0.1613901 0.1739548 0.2013783 0.2582617 0.2804608 0.2816641 0.2960505 0.3098829 0.3264535 0.3296414 0.3612509 0.3615789 0.3703113 0.3763787 0.3815870 0.3903923 0.4268407 0.4292520 0.4478613 0.4505317 0.4538298 0.4556104 0.4638333 0.4732691 0.5039291 0.5047744 0.5154158 0.5402511 0.5453458 0.5541580 0.6082836 0.6829453 0.6838441 0.7714251 0.7929441 0.8481402 0.8636949 0.8638289 0.8931522 0.8964444 0.9496581 0.9559388 0.9561304 0.9589271 1.0023296 1.0058602 1.0220585 1.0356038 1.0357388 1.0487928 1.1023194 1.1340675 1.1407020 1.1474910 1.1538875 1.1555675 1.1574861 1.1575612 1.1578649 1.1808455 1.1819777 1.1901359 1.1909498 1.2208794 1.2346585 1.2348036 1.3056918 1.3275353 1.3303634 1.3712880 1.3972554 1.3978787 1.4847967 1.4848215 1.5210283 1.5305121 1.5347119 1.5693458 1.5773742 1.5877955 1.5999930 1.6025501 1.6028539 1.6319512 1.6351630 1.7181433 1.7242341 1.7317829 1.7513403 1.7714313 1.7715931 1.7716910 1.7859891 1.8288382 1.8556683 1.8559639 1.8648432 1.9247256 1.9327611 1.9444807 1.9701863 1.9798735 1.9953048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1382 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1382 128 allocate hpanel 1.3 MB dimensions 1382 128 allocate spanelus 1.3 MB dimensions 1382 128 allocate slen 1.3 MB dimensions 1382 128 allocate x2 1.3 MB dimensions 1382 128 allocate legendre 17.5 MB dimensions 1382 13 128 allocate al,bl (row) 0.5 MB dimensions 1382 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1382 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1382 4 allocate phsc 0.0 MB dimensions 1382 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5865.589 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5998.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2793.138 Mflops Seclr4(Backtransform (CPU)) : 0.040 1706.995 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.66667 0.09091 0.00000 210 MATRIX SIZE 1382 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3827740 -3.3824205 -3.3799326 -3.3793603 -3.3772611 -3.3770092 -3.3769640 -3.3765077 -3.3720352 -3.3716214 -3.3714934 -3.3710975 -2.0354665 -2.0353401 -2.0353021 -2.0352986 -2.0352971 -2.0352575 -2.0351635 -2.0351400 -2.0351257 -2.0350749 -2.0350075 -2.0349850 -2.0343279 -2.0343238 -2.0343014 -2.0342937 -2.0341663 -2.0340754 -2.0340599 -2.0340523 -1.4860184 -1.4814515 -0.4373902 -0.4253484 -0.4151574 -0.4130510 -0.3929800 -0.3883861 -0.2718205 -0.2488170 -0.2312528 -0.2297881 0.1758133 0.1963964 0.2301645 0.2341873 0.2868019 0.2962354 0.2965884 0.3029812 0.3205455 0.3244368 0.3400079 0.3426656 0.3449462 0.3666155 0.3919734 0.4044768 0.4165619 0.4236131 0.4367414 0.4392261 0.4501740 0.4552935 0.4565643 0.4844922 0.5260458 0.5348148 0.5372828 0.5554437 0.5797878 0.5857201 0.5939173 0.6808261 0.6828204 0.7550797 0.7689912 0.8305344 0.8358633 0.8388280 0.8556786 0.8774220 0.8838101 0.9169034 0.9420823 0.9523280 1.0238509 1.0369133 1.0593985 1.0819660 1.0822476 1.1105238 1.1402655 1.1436069 1.1474473 1.1511219 1.1533551 1.1542358 1.1643422 1.1670407 1.1694240 1.1782120 1.1910195 1.2032000 1.2282065 1.2317829 1.2390904 1.2478476 1.2904901 1.2935282 1.3162757 1.3217393 1.3237751 1.3646132 1.3849276 1.3854925 1.4234213 1.4279416 1.4363211 1.5227893 1.5315204 1.5560978 1.5563723 1.6375086 1.6577175 1.7028773 1.7209034 1.7350075 1.7418043 1.7438117 1.7810730 1.7933055 1.8174032 1.8889648 1.8942882 1.9088710 1.9096418 1.9370859 1.9441490 1.9522611 1.9776761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1384 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1384 128 allocate hpanel 1.4 MB dimensions 1384 128 allocate spanelus 1.4 MB dimensions 1384 128 allocate slen 1.4 MB dimensions 1384 128 allocate x2 1.4 MB dimensions 1384 128 allocate legendre 17.6 MB dimensions 1384 13 128 allocate al,bl (row) 0.5 MB dimensions 1384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1384 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1384 4 allocate phsc 0.0 MB dimensions 1384 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6311.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6311.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 2718.965 Mflops Seclr4(Backtransform (CPU)) : 0.040 1735.882 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.75000 0.09091 0.08333 211 MATRIX SIZE 1384 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828333 -3.3823619 -3.3805293 -3.3799454 -3.3773049 -3.3769204 -3.3764165 -3.3759302 -3.3720816 -3.3715746 -3.3715336 -3.3710582 -2.0354730 -2.0353538 -2.0353069 -2.0352935 -2.0352768 -2.0352559 -2.0351894 -2.0351494 -2.0351180 -2.0351047 -2.0349843 -2.0349693 -2.0343478 -2.0343342 -2.0343301 -2.0343153 -2.0341810 -2.0340969 -2.0340689 -2.0340480 -1.4869812 -1.4805187 -0.4372625 -0.4324293 -0.4184837 -0.4059547 -0.3900542 -0.3836889 -0.2740609 -0.2435511 -0.2376962 -0.2293608 0.1747762 0.1810442 0.2255995 0.2361147 0.2841301 0.2919962 0.3009644 0.3136024 0.3219729 0.3299038 0.3381935 0.3480049 0.3557191 0.3681205 0.3846882 0.3968460 0.4096478 0.4270585 0.4384896 0.4512207 0.4517041 0.4617637 0.4671802 0.4889096 0.5098334 0.5267256 0.5289324 0.5487053 0.5517892 0.5731232 0.6196304 0.6621682 0.6892622 0.7765021 0.7818397 0.8353580 0.8415203 0.8474945 0.8549068 0.8585549 0.9035301 0.9062631 0.9501110 0.9702980 0.9826469 1.0244669 1.0567141 1.0965153 1.1030068 1.1073003 1.1283871 1.1395445 1.1426113 1.1505305 1.1516711 1.1581761 1.1587025 1.1639420 1.1646690 1.1695419 1.1800001 1.2093760 1.2267422 1.2327036 1.2447087 1.2496680 1.2659401 1.3233161 1.3268096 1.3379791 1.3514896 1.3664780 1.4168773 1.4254046 1.4298384 1.4459664 1.4856708 1.5030814 1.5215234 1.5408622 1.5599457 1.6213517 1.6673323 1.6938616 1.7220786 1.7307970 1.7476240 1.7479933 1.7591044 1.7682419 1.8110322 1.8554214 1.8648665 1.8667938 1.8884355 1.8998207 1.9156543 1.9410835 1.9728208 1.9766585 1.9976726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1387 allocate HS 14.7 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1387 128 allocate hpanel 1.4 MB dimensions 1387 128 allocate spanelus 1.4 MB dimensions 1387 128 allocate slen 1.4 MB dimensions 1387 128 allocate x2 1.4 MB dimensions 1387 128 allocate legendre 17.6 MB dimensions 1387 13 128 allocate al,bl (row) 0.5 MB dimensions 1387 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1387 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1387 4 allocate phsc 0.0 MB dimensions 1387 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5929.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6064.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2779.445 Mflops Seclr4(Backtransform (CPU)) : 0.040 1755.439 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.83333 0.09091 0.16667 212 MATRIX SIZE 1387 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828806 -3.3823143 -3.3809904 -3.3803963 -3.3773397 -3.3768848 -3.3759620 -3.3754866 -3.3721201 -3.3715685 -3.3715363 -3.3710247 -2.0355214 -2.0353691 -2.0352981 -2.0352871 -2.0352725 -2.0352632 -2.0351928 -2.0351273 -2.0351222 -2.0350998 -2.0349470 -2.0349422 -2.0343664 -2.0343529 -2.0343490 -2.0343311 -2.0341534 -2.0340848 -2.0340629 -2.0340446 -1.4877243 -1.4798071 -0.4374165 -0.4358671 -0.4232305 -0.3966976 -0.3881717 -0.3806956 -0.2795374 -0.2409469 -0.2406525 -0.2283735 0.1703936 0.1774033 0.2173243 0.2434148 0.2820875 0.2875310 0.2995557 0.3084320 0.3325405 0.3327606 0.3390794 0.3549186 0.3672117 0.3687755 0.3823132 0.3918080 0.4076594 0.4274184 0.4431628 0.4518799 0.4603591 0.4671096 0.4793112 0.4888081 0.4915091 0.4998783 0.5296670 0.5420235 0.5442535 0.5596919 0.6283725 0.6589158 0.6831572 0.7807983 0.7978999 0.8454662 0.8470740 0.8492516 0.8728361 0.8970047 0.9017996 0.9296780 0.9362818 0.9660428 0.9899529 1.0120571 1.0452922 1.0702693 1.0713435 1.0943150 1.1247471 1.1280749 1.1394907 1.1458736 1.1463775 1.1575457 1.1607119 1.1615512 1.1621883 1.1699047 1.1790616 1.2208237 1.2216383 1.2280039 1.2287597 1.2421433 1.2689920 1.3147306 1.3413583 1.3632705 1.3902127 1.3949165 1.4204912 1.4492130 1.4708219 1.4831386 1.4925691 1.5355462 1.5473941 1.5565758 1.5701930 1.6139247 1.6632167 1.6763908 1.6839665 1.7041848 1.7371168 1.7609257 1.7719950 1.7722042 1.8000122 1.8208244 1.8283436 1.8370023 1.8551053 1.8566210 1.8639092 1.9260320 1.9501385 1.9523046 1.9799602 1.9808090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1382 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1382 128 allocate hpanel 1.3 MB dimensions 1382 128 allocate spanelus 1.3 MB dimensions 1382 128 allocate slen 1.3 MB dimensions 1382 128 allocate x2 1.3 MB dimensions 1382 128 allocate legendre 17.5 MB dimensions 1382 13 128 allocate al,bl (row) 0.5 MB dimensions 1382 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1382 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1382 4 allocate phsc 0.0 MB dimensions 1382 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6284.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5998.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2815.483 Mflops Seclr4(Backtransform (CPU)) : 0.040 1742.806 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.09091 0.25000 213 MATRIX SIZE 1382 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3829106 -3.3822837 -3.3812802 -3.3806795 -3.3773616 -3.3768620 -3.3756745 -3.3752075 -3.3721469 -3.3715908 -3.3715115 -3.3710020 -2.0355021 -2.0353681 -2.0353211 -2.0352753 -2.0352513 -2.0352364 -2.0351997 -2.0351222 -2.0351127 -2.0350905 -2.0349313 -2.0349263 -2.0344090 -2.0343473 -2.0343234 -2.0343103 -2.0341386 -2.0341012 -2.0340834 -2.0340292 -1.4881940 -1.4793617 -0.4397892 -0.4336185 -0.4272750 -0.3886423 -0.3871316 -0.3800731 -0.2886975 -0.2397804 -0.2387779 -0.2269807 0.1648817 0.1788638 0.2096560 0.2509161 0.2809506 0.2840915 0.2968577 0.3071015 0.3292234 0.3320418 0.3514121 0.3589171 0.3691645 0.3706342 0.3834449 0.3904317 0.4158647 0.4272835 0.4482204 0.4516194 0.4578192 0.4691042 0.4706280 0.4808038 0.4905691 0.4927620 0.5321096 0.5400503 0.5435283 0.5496959 0.6180267 0.6716399 0.6809310 0.7843633 0.7865187 0.8506430 0.8633218 0.8652725 0.8912888 0.9096446 0.9193290 0.9255262 0.9653268 0.9717167 0.9908369 0.9937962 1.0237655 1.0468012 1.0553128 1.0591543 1.1118929 1.1386005 1.1390875 1.1421765 1.1439930 1.1572058 1.1582432 1.1597727 1.1609536 1.1738464 1.1798031 1.2003534 1.2128560 1.2224205 1.2339738 1.2387782 1.2860094 1.3083149 1.3504373 1.3865730 1.3868085 1.4129730 1.4546656 1.4641145 1.4758799 1.4901536 1.5221721 1.5585464 1.5768925 1.5965813 1.6021252 1.6147656 1.6315898 1.6536129 1.6548364 1.6959415 1.7322715 1.7621014 1.7676583 1.7722457 1.7726365 1.7890055 1.7968058 1.8280030 1.8325768 1.8416957 1.8748863 1.9079665 1.9336415 1.9453272 1.9563776 1.9780765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 147 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6162.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6019.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2760.834 Mflops Seclr4(Backtransform (CPU)) : 0.040 1731.962 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.09091 0.33333 214 MATRIX SIZE 1373 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829213 -3.3822723 -3.3813793 -3.3807749 -3.3773695 -3.3768538 -3.3755759 -3.3751106 -3.3721550 -3.3715976 -3.3715033 -3.3709936 -2.0354697 -2.0353524 -2.0353313 -2.0352600 -2.0352312 -2.0352002 -2.0351948 -2.0351209 -2.0351042 -2.0350883 -2.0349340 -2.0349140 -2.0344208 -2.0343242 -2.0342872 -2.0342720 -2.0341409 -2.0341049 -2.0340960 -2.0340128 -1.4883563 -1.4792102 -0.4393796 -0.4311674 -0.4302940 -0.3867844 -0.3838537 -0.3817117 -0.2975961 -0.2399774 -0.2332722 -0.2259746 0.1644301 0.1767322 0.2034736 0.2559754 0.2811189 0.2831059 0.2964192 0.3096565 0.3279789 0.3289915 0.3556946 0.3595574 0.3695559 0.3720223 0.3827982 0.3905337 0.4255272 0.4278409 0.4422364 0.4512166 0.4553153 0.4620916 0.4716752 0.4718868 0.4930304 0.4987222 0.5246494 0.5445718 0.5454386 0.5561212 0.6109576 0.6775875 0.6841060 0.7805754 0.7909641 0.8554373 0.8707128 0.8711992 0.8771246 0.8938806 0.9246302 0.9496999 0.9523489 0.9878854 0.9891395 0.9966276 1.0114126 1.0472752 1.0510352 1.0556295 1.1118193 1.1363016 1.1416997 1.1463578 1.1465392 1.1512110 1.1569594 1.1569831 1.1590711 1.1746178 1.1794265 1.1894980 1.2071800 1.2198656 1.2331642 1.2384760 1.3000201 1.3107696 1.3590288 1.3699285 1.3949322 1.3977882 1.4382326 1.4849890 1.4875321 1.4983369 1.5302299 1.5666816 1.5896244 1.5909263 1.5988608 1.6154732 1.6311739 1.6364148 1.6540222 1.7216250 1.7351962 1.7534093 1.7557891 1.7648030 1.7739604 1.7776536 1.7797170 1.8344981 1.8438857 1.8713778 1.8765966 1.9003527 1.9524105 1.9540543 1.9596009 1.9675272 1.9944113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6122.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6122.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2810.222 Mflops Seclr4(Backtransform (CPU)) : 0.040 1677.479 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.66667 0.18182 0.00000 215 MATRIX SIZE 1370 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3824311 -3.3820795 -3.3798969 -3.3793947 -3.3775981 -3.3772969 -3.3769769 -3.3765384 -3.3720018 -3.3715888 -3.3715264 -3.3711289 -2.0354604 -2.0353419 -2.0353092 -2.0352846 -2.0352756 -2.0352362 -2.0351450 -2.0351255 -2.0351179 -2.0350515 -2.0349944 -2.0349892 -2.0343279 -2.0343241 -2.0343058 -2.0342799 -2.0341508 -2.0340774 -2.0340635 -2.0340213 -1.4857140 -1.4817091 -0.4453334 -0.4267092 -0.4219565 -0.4035050 -0.3931552 -0.3810543 -0.2721169 -0.2444648 -0.2365946 -0.2283941 0.1794821 0.2037713 0.2262155 0.2271961 0.2878994 0.2982613 0.3011868 0.3015374 0.3155766 0.3204762 0.3365920 0.3390039 0.3497167 0.3706086 0.3898177 0.4071623 0.4183348 0.4219408 0.4354279 0.4400449 0.4474207 0.4505491 0.4543535 0.4786415 0.5206369 0.5409282 0.5414835 0.5704078 0.5865759 0.5896525 0.6094548 0.6658909 0.6818498 0.7557330 0.7878484 0.8191984 0.8325062 0.8448622 0.8454372 0.8759846 0.8823879 0.8919579 0.9117135 0.9748620 1.0473593 1.0479209 1.0600010 1.0876004 1.0886225 1.1030592 1.1166718 1.1380447 1.1423307 1.1518513 1.1583033 1.1593166 1.1686596 1.1714935 1.1759740 1.1783461 1.1866661 1.1901522 1.2049167 1.2226836 1.2527419 1.2527670 1.2693593 1.2968841 1.3037735 1.3205335 1.3341350 1.3693745 1.4085795 1.4132662 1.4304222 1.4540113 1.4591707 1.4635698 1.4747838 1.5279392 1.5723463 1.6366288 1.6695011 1.6727046 1.6965801 1.7276167 1.7343440 1.7701310 1.7945994 1.8216668 1.8329881 1.8490705 1.9008185 1.9270959 1.9380642 1.9427878 1.9507847 1.9533482 1.9806807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 6622.130 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6149.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2822.547 Mflops Seclr4(Backtransform (CPU)) : 0.030 2243.174 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.18182 0.08333 216 MATRIX SIZE 1372 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3824892 -3.3820222 -3.3804932 -3.3799802 -3.3776426 -3.3772524 -3.3763859 -3.3759595 -3.3720475 -3.3715671 -3.3715425 -3.3710894 -2.0354733 -2.0353672 -2.0352958 -2.0352756 -2.0352658 -2.0352372 -2.0351656 -2.0351232 -2.0351190 -2.0350884 -2.0349708 -2.0349464 -2.0343261 -2.0343201 -2.0343085 -2.0342850 -2.0341513 -2.0340803 -2.0340697 -2.0340156 -1.4865637 -1.4808967 -0.4435611 -0.4286805 -0.4172780 -0.4100968 -0.3908915 -0.3786721 -0.2737974 -0.2395754 -0.2363041 -0.2337905 0.1799119 0.1897951 0.2243525 0.2318818 0.2852772 0.2965332 0.3027178 0.3103838 0.3131677 0.3260104 0.3427281 0.3442697 0.3468910 0.3704990 0.3841894 0.3996006 0.4175855 0.4228021 0.4392579 0.4482385 0.4484636 0.4572096 0.4632543 0.4841217 0.5068441 0.5245267 0.5360168 0.5618171 0.5659049 0.5764566 0.6280032 0.6630597 0.6845655 0.7717072 0.7989871 0.8236978 0.8372651 0.8379949 0.8554942 0.8644612 0.8746369 0.8959687 0.9204987 1.0049013 1.0066926 1.0735178 1.0765411 1.0906854 1.0972819 1.1139505 1.1173989 1.1192932 1.1260296 1.1446595 1.1504647 1.1539429 1.1591453 1.1651873 1.1681474 1.1711553 1.1802906 1.1937249 1.2074974 1.2241238 1.2501535 1.2530706 1.2677643 1.2966492 1.3179953 1.3343403 1.3533141 1.3962001 1.4141408 1.4266749 1.4449338 1.4570669 1.4727464 1.4842719 1.5208526 1.5270412 1.5593213 1.6288823 1.6739797 1.6750070 1.6826693 1.6892841 1.7168765 1.7682870 1.7798613 1.8211142 1.8212731 1.8326459 1.8684733 1.8782718 1.9041110 1.9321356 1.9444284 1.9571628 1.9732194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6257.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6257.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2825.884 Mflops Seclr4(Backtransform (CPU)) : 0.040 1725.862 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.83333 0.18182 0.16667 217 MATRIX SIZE 1380 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825362 -3.3819767 -3.3809529 -3.3804316 -3.3776787 -3.3772167 -3.3759319 -3.3755157 -3.3720860 -3.3716020 -3.3715043 -3.3710554 -2.0354875 -2.0353757 -2.0352999 -2.0352712 -2.0352496 -2.0352450 -2.0351934 -2.0351196 -2.0351181 -2.0351037 -2.0349527 -2.0349437 -2.0343538 -2.0343444 -2.0343416 -2.0343237 -2.0341802 -2.0340906 -2.0340849 -2.0340342 -1.4872208 -1.4802783 -0.4401018 -0.4334375 -0.4166622 -0.4072251 -0.3895349 -0.3786833 -0.2775896 -0.2370338 -0.2368937 -0.2354102 0.1796927 0.1841294 0.2200696 0.2387010 0.2832070 0.2919317 0.3007381 0.3066047 0.3262008 0.3288654 0.3371597 0.3503297 0.3541511 0.3696620 0.3829926 0.3940578 0.4172126 0.4256809 0.4445078 0.4484723 0.4547617 0.4627806 0.4725402 0.4839623 0.4913458 0.5028231 0.5343799 0.5532810 0.5568661 0.5622809 0.6306326 0.6628266 0.6812070 0.7872961 0.8079876 0.8287720 0.8434478 0.8541883 0.8601733 0.8697891 0.8964611 0.9238662 0.9383712 0.9667930 1.0076668 1.0504273 1.0728137 1.0770303 1.0996722 1.1032985 1.1077771 1.1099906 1.1175710 1.1287276 1.1448968 1.1498077 1.1604360 1.1616536 1.1659705 1.1677245 1.1788857 1.1986904 1.2156232 1.2265705 1.2400410 1.2452559 1.2598992 1.3150396 1.3268406 1.3432588 1.3826046 1.4109088 1.4156462 1.4263857 1.4616846 1.4761405 1.5026096 1.5224753 1.5356186 1.5602373 1.5963689 1.6262711 1.6336525 1.6620304 1.6756842 1.6974999 1.7299691 1.7392550 1.7758563 1.8035770 1.8107322 1.8202282 1.8471311 1.8620834 1.8664601 1.8785542 1.9005828 1.9397089 1.9524665 1.9815436 1.9867460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1388 allocate HS 14.7 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1388 128 allocate hpanel 1.4 MB dimensions 1388 128 allocate spanelus 1.4 MB dimensions 1388 128 allocate slen 1.4 MB dimensions 1388 128 allocate x2 1.4 MB dimensions 1388 128 allocate legendre 17.6 MB dimensions 1388 13 128 allocate al,bl (row) 0.5 MB dimensions 1388 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1388 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1388 4 allocate phsc 0.0 MB dimensions 1388 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6366.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6077.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2829.675 Mflops Seclr4(Backtransform (CPU)) : 0.040 1757.971 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.18182 0.25000 218 MATRIX SIZE 1388 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825659 -3.3819474 -3.3812435 -3.3807167 -3.3777025 -3.3771936 -3.3756466 -3.3752358 -3.3721132 -3.3716242 -3.3714793 -3.3710331 -2.0354794 -2.0353871 -2.0352970 -2.0352675 -2.0352654 -2.0352444 -2.0352070 -2.0351289 -2.0351198 -2.0351135 -2.0349612 -2.0349463 -2.0344060 -2.0343449 -2.0343256 -2.0343225 -2.0341787 -2.0341087 -2.0340840 -2.0340347 -1.4876368 -1.4798920 -0.4357326 -0.4354713 -0.4230063 -0.3976982 -0.3888127 -0.3814516 -0.2843016 -0.2376234 -0.2358015 -0.2325424 0.1740980 0.1866869 0.2146503 0.2457919 0.2823610 0.2880426 0.2976272 0.3060384 0.3287441 0.3334664 0.3366148 0.3538036 0.3581327 0.3690636 0.3850067 0.3905755 0.4217937 0.4281066 0.4424152 0.4521647 0.4556206 0.4664598 0.4769248 0.4770750 0.4849558 0.4900662 0.5398346 0.5457120 0.5502528 0.5552703 0.6210446 0.6657108 0.6839837 0.7921954 0.7974224 0.8411931 0.8610360 0.8643861 0.8747182 0.9060636 0.9115199 0.9300397 0.9573788 0.9701409 0.9731252 1.0051643 1.0469350 1.0529413 1.0782233 1.0946708 1.1083235 1.1193444 1.1316511 1.1359441 1.1455006 1.1466205 1.1572513 1.1605968 1.1621333 1.1698176 1.1773776 1.2026879 1.2159160 1.2191835 1.2271563 1.2427197 1.2685779 1.3196967 1.3428770 1.3724275 1.3742423 1.3970501 1.4222187 1.4491752 1.4647097 1.4885722 1.4971539 1.5569451 1.5581620 1.5744678 1.6208806 1.6212202 1.6480231 1.6714486 1.6722115 1.7030687 1.7254032 1.7598864 1.7645759 1.7877795 1.7921384 1.8059154 1.8235371 1.8315544 1.8593480 1.8593586 1.8834709 1.8986801 1.9319530 1.9625748 1.9736140 1.9942276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 147 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6230.148 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5946.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2813.615 Mflops Seclr4(Backtransform (CPU)) : 0.040 1744.600 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.18182 0.33333 219 MATRIX SIZE 1378 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3825757 -3.3819368 -3.3813416 -3.3808139 -3.3777099 -3.3771856 -3.3755479 -3.3751394 -3.3721222 -3.3716311 -3.3714712 -3.3710221 -2.0354758 -2.0353728 -2.0352989 -2.0352573 -2.0352511 -2.0352166 -2.0351999 -2.0351249 -2.0351177 -2.0351145 -2.0349585 -2.0349366 -2.0344111 -2.0343212 -2.0342916 -2.0342820 -2.0341558 -2.0341071 -2.0341037 -2.0340195 -1.4877807 -1.4797607 -0.4353957 -0.4315117 -0.4275412 -0.3919608 -0.3885344 -0.3849793 -0.2912984 -0.2388485 -0.2314554 -0.2304817 0.1725917 0.1849744 0.2095052 0.2506763 0.2829905 0.2861986 0.2970992 0.3088475 0.3263176 0.3322394 0.3398661 0.3550874 0.3603024 0.3689428 0.3864153 0.3891554 0.4245017 0.4296945 0.4372694 0.4511388 0.4544895 0.4677476 0.4750872 0.4773394 0.4872341 0.4873550 0.5336569 0.5457017 0.5557491 0.5606862 0.6120388 0.6726645 0.6837900 0.7924664 0.7940404 0.8476156 0.8579457 0.8831187 0.8889100 0.8961571 0.9110512 0.9412507 0.9507428 0.9594905 0.9667681 1.0101817 1.0189208 1.0571570 1.0791573 1.0843898 1.1129485 1.1217767 1.1416060 1.1425342 1.1437264 1.1529660 1.1537377 1.1574297 1.1596141 1.1705810 1.1753348 1.2026816 1.2088956 1.2178950 1.2271487 1.2440032 1.2762495 1.3151981 1.3634481 1.3671568 1.3794741 1.3850811 1.4102023 1.4287026 1.4739697 1.4949409 1.5038741 1.5477711 1.5629431 1.5902896 1.5982168 1.6329745 1.6502857 1.6784723 1.7031143 1.7250319 1.7401847 1.7584727 1.7699863 1.7702139 1.7980082 1.8008769 1.8055555 1.8257709 1.8507008 1.8527196 1.8858564 1.9144913 1.9235067 1.9515897 1.9843005 1.9965499 1.9984531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6149.121 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6299.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2845.874 Mflops Seclr4(Backtransform (CPU)) : 0.040 1682.381 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.66667 0.27273 0.00000 220 MATRIX SIZE 1372 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3818937 -3.3815479 -3.3798411 -3.3794500 -3.3781299 -3.3778225 -3.3769283 -3.3765868 -3.3719485 -3.3715793 -3.3715375 -3.3711799 -2.0354499 -2.0353612 -2.0353152 -2.0352893 -2.0352546 -2.0352300 -2.0351474 -2.0351314 -2.0351123 -2.0350667 -2.0350084 -2.0349874 -2.0343362 -2.0343173 -2.0343057 -2.0342659 -2.0341420 -2.0340837 -2.0340772 -2.0340047 -1.4852400 -1.4821218 -0.4516091 -0.4376601 -0.4168139 -0.3944005 -0.3939264 -0.3764413 -0.2721404 -0.2458376 -0.2382390 -0.2249916 0.1841502 0.2127705 0.2155587 0.2245812 0.2908210 0.3011746 0.3016069 0.3055416 0.3090475 0.3161429 0.3311206 0.3336276 0.3569483 0.3767578 0.3881806 0.4112956 0.4153469 0.4283366 0.4338790 0.4382757 0.4412548 0.4436232 0.4458937 0.4713148 0.5178044 0.5559245 0.5576471 0.5790040 0.5938679 0.5957376 0.6247666 0.6516940 0.6827380 0.7328616 0.7946104 0.8191599 0.8316870 0.8347339 0.8421392 0.8745527 0.8811827 0.9000111 0.9140643 1.0075422 1.0220711 1.0240156 1.0741536 1.0746698 1.0758683 1.0908822 1.1079732 1.1232823 1.1429175 1.1559361 1.1559649 1.1602757 1.1606113 1.1753186 1.1825731 1.1919924 1.2034076 1.2047190 1.2150366 1.2176553 1.2539632 1.2571538 1.2603619 1.2859394 1.3013180 1.3217972 1.3571805 1.3618141 1.3732165 1.3813045 1.4216760 1.4301316 1.4492427 1.5150345 1.5236393 1.5246106 1.5817955 1.6319389 1.6483793 1.6504202 1.6617533 1.6817069 1.7139476 1.8050403 1.8110591 1.8273629 1.8605916 1.8704536 1.8929962 1.9013285 1.9386764 1.9508832 1.9757058 1.9931563 1.9991426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6122.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5979.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2857.059 Mflops Seclr4(Backtransform (CPU)) : 0.040 1677.479 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.27273 0.08333 221 MATRIX SIZE 1370 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3819494 -3.3814908 -3.3804362 -3.3800368 -3.3781752 -3.3777766 -3.3763377 -3.3760067 -3.3719938 -3.3716203 -3.3714926 -3.3711392 -2.0354769 -2.0353781 -2.0353093 -2.0352742 -2.0352446 -2.0352349 -2.0351608 -2.0351242 -2.0351205 -2.0350620 -2.0349810 -2.0349477 -2.0343205 -2.0343140 -2.0343096 -2.0342757 -2.0341438 -2.0340867 -2.0340770 -2.0340044 -1.4859104 -1.4814982 -0.4481165 -0.4286590 -0.4226167 -0.4017590 -0.3927548 -0.3768089 -0.2731835 -0.2459586 -0.2337728 -0.2288203 0.1872828 0.2010054 0.2217773 0.2272609 0.2878186 0.3011716 0.3048091 0.3049821 0.3055098 0.3203820 0.3367983 0.3378192 0.3496555 0.3752229 0.3829527 0.4044905 0.4187976 0.4265125 0.4402021 0.4431899 0.4437380 0.4505077 0.4542985 0.4776014 0.5068769 0.5338801 0.5495386 0.5707506 0.5802071 0.5816700 0.6271171 0.6626608 0.6840181 0.7481579 0.7995422 0.8102505 0.8403056 0.8408450 0.8528868 0.8642941 0.8887327 0.8968268 0.9192322 1.0223746 1.0437876 1.0483376 1.0508365 1.0794624 1.0931528 1.0989969 1.1043150 1.1351472 1.1457887 1.1464013 1.1527056 1.1549902 1.1580352 1.1644796 1.1718168 1.1763787 1.1843952 1.1851249 1.2039446 1.2203394 1.2532949 1.2562144 1.2604648 1.2853391 1.2961111 1.3286279 1.3547620 1.3839169 1.3905554 1.4168621 1.4333503 1.4350654 1.4726269 1.5241754 1.5288861 1.5628394 1.5831252 1.6058928 1.6295196 1.6365715 1.6789157 1.6799806 1.6954167 1.7936289 1.7993906 1.8241791 1.8428907 1.8588331 1.8616389 1.8868389 1.9362930 1.9390401 1.9648510 1.9676615 1.9696764 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 6622.130 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6149.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2822.547 Mflops Seclr4(Backtransform (CPU)) : 0.040 1682.381 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.83333 0.27273 0.16667 222 MATRIX SIZE 1372 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3819948 -3.3814455 -3.3808947 -3.3804891 -3.3782127 -3.3777388 -3.3758851 -3.3755615 -3.3720320 -3.3716552 -3.3714537 -3.3711046 -2.0354764 -2.0353898 -2.0352886 -2.0352711 -2.0352392 -2.0352178 -2.0351743 -2.0351264 -2.0351059 -2.0350734 -2.0349765 -2.0349506 -2.0343449 -2.0343272 -2.0343164 -2.0342935 -2.0341439 -2.0340806 -2.0340689 -2.0340030 -1.4864310 -1.4810258 -0.4427202 -0.4274113 -0.4179037 -0.4097063 -0.3922415 -0.3798731 -0.2752011 -0.2450775 -0.2317244 -0.2316565 0.1921461 0.1941955 0.2238506 0.2334354 0.2855220 0.2965356 0.3003019 0.3046506 0.3106472 0.3231103 0.3403351 0.3430072 0.3439174 0.3731977 0.3812660 0.3991609 0.4226512 0.4273341 0.4426673 0.4465173 0.4477401 0.4563545 0.4618136 0.4799793 0.4971365 0.5125247 0.5421679 0.5614149 0.5652371 0.5730324 0.6188173 0.6683994 0.6856430 0.7727189 0.7924155 0.8227483 0.8431666 0.8442406 0.8696850 0.8779002 0.9097827 0.9247652 0.9303998 1.0057430 1.0101409 1.0516382 1.0602901 1.0685911 1.0937203 1.0966610 1.1160343 1.1171260 1.1308780 1.1315358 1.1460530 1.1528620 1.1555979 1.1599554 1.1700153 1.1708272 1.1721421 1.1787134 1.2096508 1.2235232 1.2495487 1.2500520 1.2579217 1.2830614 1.3148375 1.3161073 1.3516592 1.4040648 1.4068440 1.4207976 1.4519420 1.4936317 1.5072020 1.5228880 1.5420146 1.5479019 1.5915045 1.6243217 1.6354033 1.6560771 1.6716522 1.6931746 1.7205939 1.7603475 1.7804726 1.7931304 1.8281389 1.8345438 1.8498714 1.8793253 1.9025384 1.9158993 1.9236893 1.9300094 1.9523453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1385 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1385 128 allocate hpanel 1.4 MB dimensions 1385 128 allocate spanelus 1.4 MB dimensions 1385 128 allocate slen 1.4 MB dimensions 1385 128 allocate x2 1.4 MB dimensions 1385 128 allocate legendre 17.6 MB dimensions 1385 13 128 allocate al,bl (row) 0.5 MB dimensions 1385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1385 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1385 4 allocate phsc 0.0 MB dimensions 1385 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5903.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6038.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 2745.986 Mflops Seclr4(Backtransform (CPU)) : 0.030 2317.855 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.27273 0.25000 223 MATRIX SIZE 1385 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3820239 -3.3814171 -3.3811846 -3.3807745 -3.3782373 -3.3777160 -3.3756013 -3.3752812 -3.3720592 -3.3716782 -3.3714299 -3.3710823 -2.0354829 -2.0354006 -2.0352857 -2.0352771 -2.0352631 -2.0352289 -2.0351942 -2.0351375 -2.0351232 -2.0351076 -2.0349934 -2.0349571 -2.0343750 -2.0343495 -2.0343026 -2.0342829 -2.0341508 -2.0341063 -2.0340775 -2.0340103 -1.4867616 -1.4807318 -0.4361274 -0.4294628 -0.4177686 -0.4078253 -0.3920083 -0.3854313 -0.2792179 -0.2445016 -0.2315455 -0.2304281 0.1864811 0.1991555 0.2218048 0.2405661 0.2848023 0.2922824 0.2965290 0.3042922 0.3162833 0.3232109 0.3399135 0.3436254 0.3469117 0.3713154 0.3829843 0.3950187 0.4273329 0.4301421 0.4393740 0.4468288 0.4521704 0.4602435 0.4640004 0.4793340 0.4904273 0.5034974 0.5431156 0.5521313 0.5545926 0.5698324 0.6073859 0.6733999 0.6852938 0.7803388 0.7931731 0.8383698 0.8493143 0.8649100 0.8679585 0.9094077 0.9255246 0.9453780 0.9553347 0.9734267 0.9889709 1.0064106 1.0398493 1.0596554 1.0781478 1.1036173 1.1149900 1.1262950 1.1267301 1.1331516 1.1432682 1.1459088 1.1552577 1.1639376 1.1641801 1.1712067 1.1723354 1.1809359 1.2153004 1.2224737 1.2295715 1.2486766 1.2615462 1.2998360 1.3059685 1.3410070 1.3536362 1.3886987 1.3967877 1.4409190 1.4597576 1.4930245 1.5122937 1.5300868 1.5570432 1.5746169 1.6079882 1.6313308 1.6510304 1.6744003 1.6895679 1.7349203 1.7398225 1.7465381 1.7621886 1.7820141 1.7916325 1.8211628 1.8325266 1.8616499 1.8806039 1.8897813 1.9040245 1.9071390 1.9432929 1.9828654 1.9983410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1392 allocate HS 14.8 MB allocate Z 7.4 MB allocate spanel 1.4 MB dimensions 1392 128 allocate hpanel 1.4 MB dimensions 1392 128 allocate spanelus 1.4 MB dimensions 1392 128 allocate slen 1.4 MB dimensions 1392 128 allocate x2 1.4 MB dimensions 1392 128 allocate legendre 17.7 MB dimensions 1392 13 128 allocate al,bl (row) 0.5 MB dimensions 1392 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1392 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1392 4 allocate phsc 0.0 MB dimensions 1392 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5993.841 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6272.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 2787.833 Mflops Seclr4(Backtransform (CPU)) : 0.040 1768.118 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.27273 0.33333 224 MATRIX SIZE 1392 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3820349 -3.3814075 -3.3812834 -3.3808727 -3.3782455 -3.3777089 -3.3755044 -3.3751857 -3.3720683 -3.3716874 -3.3714220 -3.3710721 -2.0354706 -2.0353965 -2.0353158 -2.0352750 -2.0352708 -2.0352323 -2.0351977 -2.0351400 -2.0351382 -2.0351056 -2.0350122 -2.0349610 -2.0344083 -2.0343179 -2.0342980 -2.0342847 -2.0341367 -2.0341157 -2.0341023 -2.0340292 -1.4868763 -1.4806323 -0.4313032 -0.4292327 -0.4231452 -0.4018666 -0.3918146 -0.3900477 -0.2839268 -0.2446795 -0.2295276 -0.2288207 0.1836438 0.1983938 0.2181126 0.2451013 0.2855979 0.2899454 0.2958895 0.3071524 0.3178934 0.3214822 0.3384635 0.3459263 0.3491809 0.3701608 0.3862183 0.3923519 0.4303105 0.4306427 0.4353632 0.4447625 0.4532514 0.4616021 0.4635910 0.4774686 0.4905379 0.5064958 0.5390975 0.5460697 0.5672319 0.5702619 0.5988760 0.6744345 0.6860503 0.7794690 0.7998208 0.8461303 0.8562505 0.8589534 0.8830675 0.9065171 0.9376287 0.9514600 0.9529150 0.9530788 0.9563037 1.0163621 1.0278105 1.0565930 1.0932818 1.0970653 1.1203473 1.1212151 1.1230047 1.1336811 1.1501530 1.1513963 1.1517960 1.1545333 1.1634489 1.1663944 1.1808785 1.1916871 1.2182144 1.2183179 1.2216596 1.2511495 1.2641172 1.2885321 1.3246656 1.3581618 1.3593141 1.3693413 1.3813946 1.4178177 1.4615832 1.5017773 1.5060547 1.5134344 1.5830354 1.5838752 1.6048102 1.6219421 1.6675878 1.7111822 1.7167043 1.7244133 1.7425803 1.7543046 1.7744904 1.7826734 1.7967844 1.8166968 1.8308462 1.8524310 1.8534633 1.8804596 1.8887759 1.9246208 1.9604840 1.9727496 1.9942059 1.9987260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1362 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1362 128 allocate hpanel 1.3 MB dimensions 1362 128 allocate spanelus 1.3 MB dimensions 1362 128 allocate slen 1.3 MB dimensions 1362 128 allocate x2 1.3 MB dimensions 1362 128 allocate legendre 17.3 MB dimensions 1362 13 128 allocate al,bl (row) 0.5 MB dimensions 1362 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1362 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1362 4 allocate phsc 0.0 MB dimensions 1362 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 6478.384 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6015.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 2830.891 Mflops Seclr4(Backtransform (CPU)) : 0.040 1657.946 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.66667 0.36364 0.00000 225 MATRIX SIZE 1362 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3812022 -3.3808637 -3.3797693 -3.3795196 -3.3788137 -3.3785005 -3.3768659 -3.3766488 -3.3718808 -3.3716463 -3.3714722 -3.3712442 -2.0354344 -2.0353715 -2.0353131 -2.0352772 -2.0352146 -2.0352077 -2.0351646 -2.0351222 -2.0351196 -2.0350243 -2.0350156 -2.0350125 -2.0343095 -2.0343015 -2.0342893 -2.0342789 -2.0341234 -2.0340771 -2.0340431 -2.0340302 -1.4846420 -1.4826635 -0.4552118 -0.4466019 -0.4106846 -0.3958652 -0.3865825 -0.3750000 -0.2711932 -0.2552968 -0.2315403 -0.2226727 0.1885692 0.2054175 0.2199592 0.2235184 0.2946078 0.3033998 0.3034085 0.3047628 0.3093674 0.3128295 0.3243350 0.3269903 0.3657318 0.3852820 0.3866208 0.4129952 0.4159771 0.4286756 0.4326383 0.4335763 0.4359082 0.4362611 0.4410933 0.4636275 0.5217902 0.5688427 0.5791004 0.5835201 0.5970068 0.6084304 0.6276227 0.6417368 0.6813404 0.7051524 0.7815659 0.8302407 0.8350947 0.8352012 0.8422063 0.8653147 0.8894488 0.9114824 0.9361692 0.9908006 1.0225391 1.0244805 1.0550850 1.0625423 1.0734706 1.0773648 1.1050827 1.1086217 1.1350033 1.1444194 1.1545842 1.1596280 1.1739115 1.1812662 1.1828405 1.1933529 1.2053385 1.2114429 1.2306040 1.2420904 1.2569261 1.2609026 1.2722715 1.2801208 1.2918860 1.3205254 1.3211784 1.3442185 1.3487035 1.3848518 1.4164284 1.4408060 1.4700747 1.5277892 1.5394155 1.5740693 1.5752699 1.5802312 1.6009230 1.6346970 1.6870402 1.6892720 1.6916677 1.7759592 1.8307265 1.8365495 1.8435641 1.8875801 1.8930311 1.9391876 1.9471163 1.9492503 1.9542762 1.9765761 1.9861482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6230.148 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5946.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2813.615 Mflops Seclr4(Backtransform (CPU)) : 0.040 1697.128 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.75000 0.36364 0.08333 226 MATRIX SIZE 1378 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3812572 -3.3808100 -3.3803636 -3.3801082 -3.3788617 -3.3784532 -3.3762779 -3.3760677 -3.3719255 -3.3716881 -3.3714283 -3.3712034 -2.0354830 -2.0354043 -2.0352984 -2.0352753 -2.0352331 -2.0352079 -2.0351511 -2.0351469 -2.0351418 -2.0350595 -2.0350304 -2.0350206 -2.0343153 -2.0343147 -2.0343107 -2.0343095 -2.0341277 -2.0340920 -2.0340583 -2.0340436 -1.4850802 -1.4822808 -0.4501334 -0.4380830 -0.4155660 -0.3961500 -0.3939984 -0.3780009 -0.2717260 -0.2554849 -0.2281730 -0.2246398 0.1954104 0.2113087 0.2168174 0.2242928 0.2908143 0.3002753 0.3003598 0.3058774 0.3063624 0.3154306 0.3272061 0.3301033 0.3579460 0.3798692 0.3834985 0.4110555 0.4138533 0.4305598 0.4357943 0.4410619 0.4428667 0.4440553 0.4467555 0.4698430 0.5129940 0.5519493 0.5531416 0.5817192 0.5868855 0.5984755 0.6141324 0.6551580 0.6787164 0.7162675 0.8035688 0.8186783 0.8310711 0.8324116 0.8669896 0.8849212 0.8932401 0.9142884 0.9315049 0.9989140 1.0284374 1.0348434 1.0608015 1.0764429 1.0854744 1.0939280 1.0945513 1.1283747 1.1317670 1.1500965 1.1501939 1.1569913 1.1592698 1.1693479 1.1787628 1.1859830 1.1957123 1.2058342 1.2154887 1.2217499 1.2451291 1.2486476 1.2595950 1.2758563 1.2840113 1.2871426 1.3555236 1.3784125 1.3827431 1.3987536 1.4448339 1.4556097 1.4663497 1.5137321 1.5345442 1.5501637 1.5675518 1.5816348 1.6357523 1.6452685 1.6781370 1.6843890 1.7217964 1.7840118 1.8090423 1.8398502 1.8560881 1.8681708 1.8700532 1.8987413 1.9096916 1.9323975 1.9504231 1.9829102 1.9987026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1375 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1375 128 allocate hpanel 1.3 MB dimensions 1375 128 allocate spanelus 1.3 MB dimensions 1375 128 allocate slen 1.3 MB dimensions 1375 128 allocate x2 1.3 MB dimensions 1375 128 allocate legendre 17.5 MB dimensions 1375 13 128 allocate al,bl (row) 0.5 MB dimensions 1375 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1375 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1375 4 allocate phsc 0.0 MB dimensions 1375 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6189.546 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5908.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 2750.909 Mflops Seclr4(Backtransform (CPU)) : 0.040 1701.562 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.83333 0.36364 0.16667 227 MATRIX SIZE 1375 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3813004 -3.3808211 -3.3807671 -3.3805607 -3.3789001 -3.3784146 -3.3758257 -3.3756206 -3.3719623 -3.3717239 -3.3713899 -3.3711682 -2.0354582 -2.0354048 -2.0352845 -2.0352646 -2.0352442 -2.0351938 -2.0351592 -2.0351405 -2.0351297 -2.0350514 -2.0350365 -2.0349649 -2.0343491 -2.0343221 -2.0343034 -2.0342971 -2.0341235 -2.0340849 -2.0340559 -2.0340216 -1.4854236 -1.4819943 -0.4431006 -0.4283598 -0.4189501 -0.4026086 -0.3967006 -0.3836067 -0.2723708 -0.2546662 -0.2269091 -0.2267994 0.2042069 0.2065591 0.2252865 0.2299278 0.2881400 0.2962315 0.2969117 0.3018925 0.3020284 0.3192359 0.3277803 0.3352484 0.3517202 0.3748306 0.3829705 0.4066999 0.4164857 0.4331077 0.4366455 0.4456440 0.4484368 0.4488848 0.4532513 0.4736979 0.5084403 0.5285622 0.5437413 0.5693292 0.5709846 0.5915038 0.5996977 0.6601854 0.6874115 0.7393549 0.7862259 0.8264649 0.8338325 0.8555517 0.8897680 0.9131025 0.9162847 0.9193172 0.9400120 0.9845803 1.0383010 1.0471503 1.0483219 1.0630660 1.0789916 1.0969753 1.1075596 1.1090233 1.1280478 1.1302641 1.1502859 1.1519192 1.1619993 1.1630643 1.1726078 1.1742397 1.1817535 1.1863021 1.2104984 1.2230857 1.2505120 1.2537011 1.2546546 1.2613835 1.2765297 1.2871416 1.3361792 1.3871505 1.4114617 1.4270545 1.4558303 1.4693936 1.5094198 1.5099421 1.5484987 1.5623184 1.5723426 1.5991484 1.6461855 1.6653575 1.6754037 1.7154203 1.7427036 1.7736991 1.7881620 1.7945504 1.8330926 1.8381186 1.8512000 1.8717222 1.9099062 1.9099376 1.9406260 1.9543214 1.9952144 1.9956326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1383 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1383 128 allocate hpanel 1.4 MB dimensions 1383 128 allocate spanelus 1.4 MB dimensions 1383 128 allocate slen 1.4 MB dimensions 1383 128 allocate x2 1.4 MB dimensions 1383 128 allocate legendre 17.6 MB dimensions 1383 13 128 allocate al,bl (row) 0.5 MB dimensions 1383 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1383 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1383 4 allocate phsc 0.0 MB dimensions 1383 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5878.331 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6011.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2755.468 Mflops Seclr4(Backtransform (CPU)) : 0.040 1721.420 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.36364 0.25000 228 MATRIX SIZE 1383 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3813288 -3.3811096 -3.3808509 -3.3807361 -3.3789256 -3.3783903 -3.3755425 -3.3753394 -3.3719879 -3.3717468 -3.3713662 -3.3711446 -2.0354468 -2.0354127 -2.0352814 -2.0352791 -2.0352497 -2.0351948 -2.0351870 -2.0351648 -2.0351399 -2.0350681 -2.0350477 -2.0349682 -2.0343671 -2.0343273 -2.0342917 -2.0342854 -2.0341311 -2.0340880 -2.0340687 -2.0340143 -1.4856432 -1.4818176 -0.4350408 -0.4224334 -0.4165436 -0.4116426 -0.3970479 -0.3911390 -0.2742040 -0.2539362 -0.2273007 -0.2264676 0.1991815 0.2154482 0.2250005 0.2407347 0.2862451 0.2899393 0.2945666 0.2987405 0.3015026 0.3190854 0.3309634 0.3395453 0.3477145 0.3712164 0.3848481 0.4027227 0.4216951 0.4346140 0.4355363 0.4450937 0.4513957 0.4529308 0.4546698 0.4739286 0.5079330 0.5202803 0.5439871 0.5554460 0.5604396 0.5870888 0.5877992 0.6581906 0.7029857 0.7616098 0.7652099 0.8291154 0.8431376 0.8859118 0.8905406 0.9245920 0.9324378 0.9475484 0.9635388 0.9789068 1.0027297 1.0227889 1.0329214 1.0663985 1.0707353 1.0855031 1.0903504 1.1165742 1.1264488 1.1316996 1.1475529 1.1527959 1.1631091 1.1632742 1.1679180 1.1685062 1.1688453 1.1894509 1.2138592 1.2256334 1.2393257 1.2555102 1.2559250 1.2678829 1.2760072 1.3022277 1.3311885 1.3639478 1.3930947 1.4391163 1.4399365 1.5042672 1.5109285 1.5418593 1.5555907 1.5966616 1.5987553 1.6394221 1.6487390 1.6806352 1.6837915 1.7482668 1.7525373 1.7557728 1.7604275 1.7786861 1.7921935 1.8001028 1.8485909 1.8762438 1.8953722 1.9063373 1.9255215 1.9481172 1.9625762 1.9905673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1386 allocate HS 14.7 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1386 128 allocate hpanel 1.4 MB dimensions 1386 128 allocate spanelus 1.4 MB dimensions 1386 128 allocate slen 1.4 MB dimensions 1386 128 allocate x2 1.4 MB dimensions 1386 128 allocate legendre 17.6 MB dimensions 1386 13 128 allocate al,bl (row) 0.5 MB dimensions 1386 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1386 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1386 4 allocate phsc 0.0 MB dimensions 1386 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6339.287 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6051.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2773.438 Mflops Seclr4(Backtransform (CPU)) : 0.040 1740.903 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.36364 0.33333 229 MATRIX SIZE 1386 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3813385 -3.3812075 -3.3809479 -3.3807276 -3.3789348 -3.3783815 -3.3754465 -3.3752449 -3.3719989 -3.3717566 -3.3713578 -3.3711353 -2.0354660 -2.0354109 -2.0352796 -2.0352681 -2.0352645 -2.0351984 -2.0351849 -2.0351474 -2.0351381 -2.0350922 -2.0350311 -2.0349618 -2.0343835 -2.0343248 -2.0343095 -2.0342862 -2.0341330 -2.0340934 -2.0340612 -2.0340146 -1.4857199 -1.4817585 -0.4297584 -0.4219149 -0.4173919 -0.4109849 -0.3969091 -0.3964157 -0.2767942 -0.2537387 -0.2262786 -0.2261076 0.1954580 0.2164820 0.2226967 0.2457170 0.2843670 0.2881110 0.2948498 0.2973536 0.3043990 0.3176286 0.3338623 0.3420338 0.3467213 0.3692320 0.3883475 0.4003416 0.4273623 0.4307664 0.4366749 0.4410990 0.4518608 0.4543128 0.4543594 0.4708261 0.5082661 0.5292492 0.5418210 0.5465124 0.5733796 0.5770394 0.5871542 0.6524584 0.7139473 0.7571433 0.7804445 0.8244844 0.8488456 0.8749780 0.9133804 0.9160050 0.9395376 0.9484170 0.9495457 0.9540923 1.0011236 1.0216976 1.0444082 1.0613371 1.0751572 1.0797391 1.0824347 1.1129538 1.1418832 1.1476860 1.1478343 1.1511822 1.1529145 1.1532893 1.1635480 1.1688086 1.1750908 1.1960159 1.2196638 1.2243961 1.2312678 1.2573471 1.2607109 1.2612010 1.2914467 1.3133138 1.3382426 1.3460518 1.3726295 1.4067094 1.4472289 1.5010562 1.5158280 1.5247691 1.5835033 1.6084832 1.6192051 1.6334593 1.6771104 1.6813444 1.7217684 1.7337653 1.7513967 1.7558644 1.7577654 1.7877920 1.7880431 1.7930495 1.8720959 1.8749791 1.8862911 1.9004624 1.9430049 1.9466469 1.9652202 1.9707113 1.9846918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6216.594 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5934.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2785.034 Mflops Seclr4(Backtransform (CPU)) : 0.040 1682.814 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.66667 0.45455 0.00000 230 MATRIX SIZE 1377 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3804168 -3.3800899 -3.3796906 -3.3795987 -3.3795972 -3.3792723 -3.3767943 -3.3767207 -3.3718041 -3.3717236 -3.3713966 -3.3713202 -2.0354359 -2.0354229 -2.0353102 -2.0353043 -2.0352206 -2.0351953 -2.0351877 -2.0351715 -2.0351210 -2.0350624 -2.0350500 -2.0350367 -2.0343113 -2.0342925 -2.0342884 -2.0342746 -2.0341324 -2.0340885 -2.0340609 -2.0340465 -1.4839750 -1.4832971 -0.4556493 -0.4527410 -0.4045589 -0.3994153 -0.3804892 -0.3764914 -0.2684227 -0.2631387 -0.2259607 -0.2228233 0.1926668 0.1977943 0.2233292 0.2237018 0.2977461 0.3000276 0.3060127 0.3077993 0.3119753 0.3138545 0.3173091 0.3199754 0.3748883 0.3825239 0.3961336 0.4070484 0.4201840 0.4247407 0.4262984 0.4292589 0.4323033 0.4335031 0.4481488 0.4558789 0.5344526 0.5534613 0.5949587 0.5980747 0.6025945 0.6186234 0.6295444 0.6499721 0.6596701 0.6753831 0.8002223 0.8242085 0.8269990 0.8275435 0.8620949 0.8769732 0.8817930 0.9297175 0.9319761 0.9604454 1.0262343 1.0375498 1.0532319 1.0614717 1.0702354 1.0739358 1.1003951 1.1144950 1.1264942 1.1411280 1.1440844 1.1531130 1.1787000 1.1817742 1.1940862 1.1949376 1.1963472 1.2189669 1.2300914 1.2318426 1.2469703 1.2538156 1.2650366 1.2689584 1.2984807 1.3102696 1.3361485 1.3415493 1.3667799 1.3953944 1.4160801 1.4816653 1.4829927 1.5037650 1.5262553 1.5388887 1.5480740 1.5582169 1.6380415 1.6432159 1.6678994 1.6851168 1.7573113 1.7703248 1.7717056 1.8456463 1.8596632 1.8646185 1.8957270 1.8965314 1.9491403 1.9511996 1.9686400 1.9896522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1381 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1381 128 allocate hpanel 1.3 MB dimensions 1381 128 allocate spanelus 1.3 MB dimensions 1381 128 allocate slen 1.3 MB dimensions 1381 128 allocate x2 1.3 MB dimensions 1381 128 allocate legendre 17.5 MB dimensions 1381 13 128 allocate al,bl (row) 0.5 MB dimensions 1381 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1381 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1381 4 allocate phsc 0.0 MB dimensions 1381 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6270.927 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5985.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2765.133 Mflops Seclr4(Backtransform (CPU)) : 0.040 1692.605 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.75000 0.45455 0.08333 231 MATRIX SIZE 1381 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3804687 -3.3802808 -3.3801988 -3.3800263 -3.3796484 -3.3792253 -3.3762090 -3.3761368 -3.3718477 -3.3717660 -3.3713539 -3.3712771 -2.0354471 -2.0354314 -2.0352879 -2.0352826 -2.0352150 -2.0352044 -2.0351726 -2.0351570 -2.0351126 -2.0350612 -2.0350422 -2.0350207 -2.0343228 -2.0343165 -2.0343069 -2.0343050 -2.0341381 -2.0341052 -2.0340543 -2.0340424 -1.4841460 -1.4831868 -0.4491804 -0.4451116 -0.4080924 -0.4013471 -0.3871686 -0.3816628 -0.2686745 -0.2633211 -0.2241300 -0.2228375 0.2031623 0.2102855 0.2184107 0.2221540 0.2934952 0.2963276 0.3002232 0.3034688 0.3115476 0.3167543 0.3187342 0.3225979 0.3666693 0.3745343 0.3941368 0.4054578 0.4184544 0.4264844 0.4315342 0.4359056 0.4417618 0.4431631 0.4522300 0.4612808 0.5256493 0.5415650 0.5733284 0.5897445 0.5922421 0.5975318 0.6222024 0.6481679 0.6648874 0.6846544 0.8157988 0.8204685 0.8346363 0.8653774 0.8669815 0.8820455 0.8890028 0.9157920 0.9377769 0.9738011 1.0304593 1.0464451 1.0520717 1.0753287 1.0775529 1.0942048 1.1023260 1.1085905 1.1366400 1.1428864 1.1501185 1.1580811 1.1621214 1.1662112 1.1818288 1.1906711 1.1947635 1.2093112 1.2201615 1.2284952 1.2308613 1.2386235 1.2624481 1.2650180 1.2772097 1.2855304 1.3642018 1.3703661 1.3899200 1.4247188 1.4390650 1.4545085 1.4717233 1.4893207 1.5098438 1.5286354 1.5518190 1.5710312 1.6454297 1.6564403 1.6932536 1.6937291 1.7824360 1.7873889 1.8188495 1.8298189 1.8445704 1.8663969 1.8791872 1.8810821 1.8896382 1.9237201 1.9350029 1.9819077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1386 allocate HS 14.7 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1386 128 allocate hpanel 1.4 MB dimensions 1386 128 allocate spanelus 1.4 MB dimensions 1386 128 allocate slen 1.4 MB dimensions 1386 128 allocate x2 1.4 MB dimensions 1386 128 allocate legendre 17.6 MB dimensions 1386 13 128 allocate al,bl (row) 0.5 MB dimensions 1386 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1386 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1386 4 allocate phsc 0.0 MB dimensions 1386 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6339.287 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6051.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2773.438 Mflops Seclr4(Backtransform (CPU)) : 0.040 1728.896 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.83333 0.45455 0.16667 232 MATRIX SIZE 1386 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3807365 -3.3806492 -3.3805112 -3.3799899 -3.3796895 -3.3791858 -3.3757584 -3.3756882 -3.3718846 -3.3718027 -3.3713170 -3.3712408 -2.0354323 -2.0354227 -2.0352785 -2.0352750 -2.0352471 -2.0352030 -2.0351771 -2.0351596 -2.0351293 -2.0350820 -2.0350376 -2.0350170 -2.0343507 -2.0343282 -2.0343039 -2.0342995 -2.0341263 -2.0341086 -2.0340552 -2.0340478 -1.4842849 -1.4831099 -0.4408443 -0.4358249 -0.4108301 -0.4030686 -0.3955823 -0.3890788 -0.2684482 -0.2626575 -0.2240063 -0.2239314 0.2136006 0.2191505 0.2206453 0.2275920 0.2887168 0.2910336 0.2929462 0.2967658 0.3080102 0.3157951 0.3228134 0.3279988 0.3602340 0.3684488 0.3937174 0.4060857 0.4158994 0.4260931 0.4362539 0.4417044 0.4481174 0.4491695 0.4556246 0.4653542 0.5230173 0.5362550 0.5476899 0.5656807 0.5782764 0.5860822 0.6151570 0.6407102 0.6873777 0.7065056 0.7970104 0.8158621 0.8595467 0.8749075 0.8910446 0.9031974 0.9182977 0.9265861 0.9562404 0.9771704 1.0323080 1.0428022 1.0453425 1.0580875 1.0877638 1.0993402 1.1085500 1.1150931 1.1166888 1.1250247 1.1397655 1.1416129 1.1583672 1.1610446 1.1710222 1.1711024 1.1936431 1.1980145 1.2224407 1.2323003 1.2360737 1.2440990 1.2547888 1.2589671 1.2670136 1.2702680 1.3317672 1.3588321 1.4226611 1.4407637 1.4600567 1.4716600 1.4832262 1.5103792 1.5206703 1.5434632 1.5889563 1.6053151 1.6518561 1.6572110 1.6948720 1.7181813 1.7726186 1.7832873 1.7989806 1.8135364 1.8272844 1.8300899 1.8479247 1.8917802 1.8956014 1.9130637 1.9282317 1.9521473 1.9981219 1.9984804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1384 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1384 128 allocate hpanel 1.4 MB dimensions 1384 128 allocate spanelus 1.4 MB dimensions 1384 128 allocate slen 1.4 MB dimensions 1384 128 allocate x2 1.4 MB dimensions 1384 128 allocate legendre 17.6 MB dimensions 1384 13 128 allocate al,bl (row) 0.5 MB dimensions 1384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1384 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1384 4 allocate phsc 0.0 MB dimensions 1384 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5891.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6311.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 2783.193 Mflops Seclr4(Backtransform (CPU)) : 0.040 1723.910 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.45455 0.25000 233 MATRIX SIZE 1384 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3810241 -3.3809352 -3.3805378 -3.3799639 -3.3797143 -3.3791599 -3.3754757 -3.3754062 -3.3719087 -3.3718266 -3.3712926 -3.3712161 -2.0354444 -2.0354216 -2.0352736 -2.0352673 -2.0352322 -2.0352016 -2.0351617 -2.0351456 -2.0351397 -2.0351019 -2.0350462 -2.0349995 -2.0343408 -2.0343298 -2.0342974 -2.0342934 -2.0341162 -2.0341126 -2.0340491 -2.0340385 -1.4843761 -1.4830654 -0.4317725 -0.4262358 -0.4120737 -0.4051110 -0.4036919 -0.3978138 -0.2688187 -0.2622200 -0.2245356 -0.2242210 0.2103606 0.2193884 0.2335955 0.2449674 0.2757335 0.2792255 0.2935997 0.2975511 0.3042617 0.3126094 0.3280757 0.3328498 0.3560815 0.3644320 0.3957662 0.4095970 0.4123104 0.4230542 0.4396055 0.4456566 0.4504688 0.4508559 0.4561472 0.4662318 0.5281920 0.5352881 0.5416941 0.5499738 0.5626253 0.5737200 0.6101905 0.6346648 0.7143781 0.7329406 0.7694079 0.7986098 0.8729250 0.8985226 0.9018210 0.9165302 0.9528989 0.9647507 0.9740799 0.9838686 0.9978999 1.0011921 1.0457282 1.0506165 1.0754676 1.0902957 1.0946026 1.1053807 1.1214795 1.1248611 1.1307550 1.1504364 1.1567895 1.1591431 1.1651718 1.1654368 1.1915660 1.1972556 1.2235507 1.2372908 1.2392081 1.2499896 1.2531412 1.2621664 1.2693507 1.2741470 1.3082886 1.3267695 1.4037598 1.4192571 1.4708817 1.5067564 1.5103494 1.5129766 1.5632535 1.5836873 1.6224261 1.6361033 1.6775383 1.6838699 1.6941668 1.7268237 1.7630144 1.7660711 1.7714850 1.7762170 1.7793048 1.7834076 1.8672801 1.8930032 1.8966279 1.9180657 1.9292832 1.9348103 1.9846450 1.9946091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1393 allocate HS 14.8 MB allocate Z 7.4 MB allocate spanel 1.4 MB dimensions 1393 128 allocate hpanel 1.4 MB dimensions 1393 128 allocate spanelus 1.4 MB dimensions 1393 128 allocate slen 1.4 MB dimensions 1393 128 allocate x2 1.4 MB dimensions 1393 128 allocate legendre 17.7 MB dimensions 1393 13 128 allocate al,bl (row) 0.5 MB dimensions 1393 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1393 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1393 4 allocate phsc 0.0 MB dimensions 1393 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 6006.768 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 6006.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 2751.191 Mflops Seclr4(Backtransform (CPU)) : 0.040 1746.404 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 1.00000 0.45455 0.33333 234 MATRIX SIZE 1393 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3811228 -3.3810333 -3.3805470 -3.3799545 -3.3797234 -3.3791510 -3.3753806 -3.3753112 -3.3719192 -3.3718365 -3.3712848 -3.3712081 -2.0354630 -2.0354390 -2.0352812 -2.0352808 -2.0352431 -2.0352182 -2.0351630 -2.0351419 -2.0351364 -2.0351111 -2.0350447 -2.0349974 -2.0343759 -2.0343650 -2.0343142 -2.0343077 -2.0341258 -2.0341210 -2.0340675 -2.0340635 -1.4844088 -1.4830516 -0.4263029 -0.4210586 -0.4113385 -0.4106772 -0.4037384 -0.4034950 -0.2698269 -0.2623078 -0.2243138 -0.2242883 0.2067898 0.2167885 0.2384345 0.2580119 0.2628925 0.2739481 0.2968863 0.3007466 0.3018211 0.3107651 0.3314616 0.3361080 0.3546060 0.3627567 0.3992267 0.4098351 0.4143515 0.4196763 0.4408257 0.4470477 0.4507473 0.4508272 0.4527848 0.4631170 0.5275997 0.5412131 0.5474188 0.5525772 0.5555783 0.5699464 0.6072407 0.6289636 0.7422097 0.7485989 0.7523329 0.7863545 0.8751697 0.8958848 0.9235060 0.9253992 0.9407990 0.9433776 0.9463772 0.9674966 1.0307459 1.0343097 1.0416075 1.0423230 1.0523950 1.0730989 1.0798854 1.1205510 1.1228849 1.1475148 1.1481671 1.1487356 1.1491496 1.1560587 1.1609804 1.1646678 1.1912308 1.1994929 1.2247448 1.2340886 1.2441796 1.2494894 1.2502222 1.2748990 1.2777714 1.2836657 1.3032685 1.3081138 1.3812097 1.3931612 1.4677800 1.5009822 1.5060833 1.5152679 1.6006293 1.6205580 1.6279601 1.6345691 1.6816478 1.6979798 1.7233038 1.7349755 1.7461059 1.7521524 1.7662310 1.7749713 1.7850436 1.7857872 1.8708636 1.8885090 1.9065033 1.9220191 1.9228079 1.9241321 1.9961428 1.9987127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1388 allocate HS 14.7 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1388 128 allocate hpanel 1.4 MB dimensions 1388 128 allocate spanelus 1.4 MB dimensions 1388 128 allocate slen 1.4 MB dimensions 1388 128 allocate x2 1.4 MB dimensions 1388 128 allocate legendre 17.6 MB dimensions 1388 13 128 allocate al,bl (row) 0.5 MB dimensions 1388 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1388 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1388 4 allocate phsc 0.0 MB dimensions 1388 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5942.318 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6218.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.040 1757.971 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.83333 0.00000 0.00000 235 MATRIX SIZE 1388 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3829992 -3.3824303 -3.3810033 -3.3803841 -3.3772226 -3.3767738 -3.3759725 -3.3754757 -3.3721327 -3.3715572 -3.3715466 -3.3710140 -2.0354822 -2.0353712 -2.0353234 -2.0352781 -2.0352718 -2.0352653 -2.0351841 -2.0351455 -2.0351327 -2.0350976 -2.0349716 -2.0349435 -2.0343790 -2.0343671 -2.0343668 -2.0343106 -2.0341463 -2.0340861 -2.0340688 -2.0340597 -1.4878958 -1.4796464 -0.4396842 -0.4320998 -0.4277424 -0.3898449 -0.3877313 -0.3843067 -0.2737360 -0.2483952 -0.2423431 -0.2253678 0.1655204 0.1754698 0.2200242 0.2426693 0.2817610 0.2851039 0.3002031 0.3064612 0.3312038 0.3359795 0.3449542 0.3561287 0.3685653 0.3779672 0.3790169 0.3901121 0.4011564 0.4277384 0.4427544 0.4528321 0.4684260 0.4686456 0.4806055 0.4962598 0.4974336 0.5018291 0.5145216 0.5340967 0.5368035 0.5587365 0.6366833 0.6445682 0.6878421 0.7700713 0.7910699 0.8327037 0.8610059 0.8692827 0.8762776 0.8890252 0.9133881 0.9568152 0.9581935 0.9593000 0.9647770 0.9928737 1.0164799 1.0503267 1.0728430 1.0963218 1.1387775 1.1389851 1.1450146 1.1484032 1.1498091 1.1535851 1.1539587 1.1613465 1.1695341 1.1752027 1.1877286 1.2225481 1.2229607 1.2296015 1.2404293 1.2547713 1.2583039 1.3054190 1.3101118 1.3913749 1.4072408 1.4179881 1.4370991 1.4501068 1.4697204 1.4818889 1.5004147 1.5185290 1.5331503 1.5510302 1.5699386 1.6206739 1.6676575 1.6841731 1.6897897 1.7142099 1.7164197 1.7504083 1.7596419 1.7695931 1.8059074 1.8098230 1.8237467 1.8312047 1.8523089 1.8547827 1.8742620 1.8951360 1.9095232 1.9538514 1.9651933 1.9674173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6257.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6257.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2825.884 Mflops Seclr4(Backtransform (CPU)) : 0.040 1737.765 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.91667 0.00000 0.08333 236 MATRIX SIZE 1380 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3830285 -3.3823997 -3.3812931 -3.3806672 -3.3772445 -3.3767506 -3.3756838 -3.3751966 -3.3721582 -3.3715798 -3.3715215 -3.3709914 -2.0355208 -2.0353624 -2.0353147 -2.0352903 -2.0352563 -2.0352116 -2.0351780 -2.0351361 -2.0351229 -2.0350919 -2.0349215 -2.0348950 -2.0344288 -2.0343292 -2.0343275 -2.0342994 -2.0341326 -2.0340687 -2.0340561 -2.0340389 -1.4883824 -1.4791806 -0.4430793 -0.4315885 -0.4300511 -0.3866008 -0.3831448 -0.3815346 -0.2770026 -0.2521550 -0.2412582 -0.2241890 0.1586532 0.1793403 0.2147032 0.2487954 0.2803972 0.2807592 0.2969824 0.3018709 0.3277009 0.3378018 0.3580281 0.3613189 0.3695969 0.3742185 0.3852306 0.3899292 0.4107877 0.4256851 0.4499951 0.4535736 0.4674901 0.4721101 0.4721909 0.4811155 0.4958562 0.5019367 0.5129370 0.5250638 0.5368721 0.5498804 0.6199319 0.6686559 0.6800935 0.7692490 0.7780856 0.8306792 0.8813656 0.8962745 0.9016065 0.9156826 0.9372078 0.9547756 0.9564576 0.9656809 0.9904744 0.9990983 1.0049293 1.0175759 1.0289971 1.0406447 1.1207719 1.1293940 1.1380381 1.1501234 1.1511847 1.1525002 1.1595457 1.1622234 1.1749851 1.1791679 1.1863842 1.1910750 1.2303055 1.2338819 1.2346840 1.2405505 1.2775424 1.2897848 1.3130988 1.4260684 1.4369559 1.4427258 1.4859699 1.4918046 1.4994119 1.5097415 1.5287896 1.5332974 1.5398995 1.5636773 1.5977494 1.6215684 1.6443215 1.6455310 1.6543215 1.7053543 1.7127571 1.7395953 1.7436393 1.7490925 1.7767584 1.7947582 1.7974879 1.8074527 1.8197760 1.8222102 1.8768061 1.8784379 1.9034475 1.9237186 1.9490733 1.9932301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1384 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1384 128 allocate hpanel 1.4 MB dimensions 1384 128 allocate spanelus 1.4 MB dimensions 1384 128 allocate slen 1.4 MB dimensions 1384 128 allocate x2 1.4 MB dimensions 1384 128 allocate legendre 17.6 MB dimensions 1384 13 128 allocate al,bl (row) 0.5 MB dimensions 1384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1384 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1384 4 allocate phsc 0.0 MB dimensions 1384 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6311.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6465.832 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2945.546 Mflops Seclr4(Backtransform (CPU)) : 0.040 1747.854 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.00000 0.16667 237 MATRIX SIZE 1384 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3830380 -3.3823889 -3.3813922 -3.3807634 -3.3772525 -3.3767425 -3.3755860 -3.3751009 -3.3721675 -3.3715867 -3.3715130 -3.3709834 -2.0355059 -2.0353644 -2.0353202 -2.0352872 -2.0352411 -2.0352274 -2.0352192 -2.0351587 -2.0351035 -2.0350962 -2.0348984 -2.0348891 -2.0344249 -2.0343602 -2.0343263 -2.0343201 -2.0341778 -2.0341146 -2.0340609 -2.0340462 -1.4885496 -1.4790220 -0.4435803 -0.4313312 -0.4308587 -0.3862436 -0.3805847 -0.3805773 -0.2845518 -0.2477205 -0.2410331 -0.2236883 0.1572996 0.1796102 0.2104593 0.2529812 0.2790578 0.2802558 0.2957360 0.3020069 0.3264643 0.3366190 0.3625451 0.3629031 0.3701351 0.3737153 0.3833813 0.3902184 0.4250977 0.4307628 0.4429384 0.4538291 0.4555840 0.4647970 0.4710044 0.4732977 0.5070289 0.5078486 0.5154163 0.5206611 0.5376331 0.5465476 0.6132899 0.6782572 0.6791655 0.7710084 0.7733837 0.8334768 0.8676685 0.9062538 0.9174440 0.9235438 0.9492518 0.9640513 0.9706519 0.9708268 0.9853372 0.9882287 1.0111603 1.0114279 1.0115809 1.0260474 1.1023176 1.1282963 1.1345540 1.1487369 1.1534889 1.1563975 1.1609073 1.1609763 1.1673819 1.1806971 1.1807003 1.1892774 1.2189178 1.2293936 1.2381810 1.2383226 1.2882592 1.2940813 1.3171007 1.4153461 1.4290551 1.4426778 1.5092010 1.5238217 1.5238700 1.5309756 1.5333618 1.5336216 1.5475045 1.5802796 1.6002464 1.6185401 1.6187449 1.6347508 1.6380618 1.7211537 1.7249309 1.7265104 1.7267585 1.7421403 1.7582449 1.7697264 1.7926300 1.8073596 1.8111824 1.8114124 1.8885669 1.8933381 1.9090938 1.9355198 1.9462888 1.9896898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6230.148 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6230.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 2956.680 Mflops Seclr4(Backtransform (CPU)) : 0.040 1732.732 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.83333 0.09091 0.00000 238 MATRIX SIZE 1378 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3828796 -3.3823133 -3.3809903 -3.3803960 -3.3773393 -3.3768847 -3.3759619 -3.3754852 -3.3721211 -3.3715679 -3.3715358 -3.3710245 -2.0354904 -2.0353767 -2.0352864 -2.0352754 -2.0352729 -2.0352527 -2.0351856 -2.0351260 -2.0351129 -2.0350956 -2.0349372 -2.0349352 -2.0343651 -2.0343493 -2.0343425 -2.0343306 -2.0341648 -2.0340915 -2.0340478 -2.0340434 -1.4877229 -1.4798072 -0.4382768 -0.4358862 -0.4232255 -0.3965740 -0.3881470 -0.3806881 -0.2737075 -0.2461894 -0.2408482 -0.2281230 0.1693635 0.1777382 0.2208473 0.2405603 0.2817047 0.2875928 0.3007881 0.3060260 0.3327359 0.3346438 0.3393636 0.3550624 0.3673283 0.3686472 0.3834838 0.3909949 0.4060051 0.4271016 0.4434079 0.4519452 0.4641328 0.4671186 0.4800842 0.4953197 0.4958215 0.4994430 0.5135698 0.5424899 0.5430152 0.5594663 0.6399560 0.6463544 0.6837173 0.7764422 0.7976667 0.8419691 0.8553725 0.8641365 0.8642320 0.8902288 0.9007249 0.9272519 0.9316150 0.9647170 0.9965353 1.0149402 1.0450399 1.0671562 1.0732917 1.0996385 1.1240800 1.1267309 1.1436041 1.1465180 1.1473647 1.1544560 1.1611490 1.1627045 1.1656895 1.1676078 1.1792643 1.2204614 1.2249285 1.2291609 1.2312232 1.2423353 1.2588663 1.3097118 1.3373160 1.3791190 1.3866690 1.4174666 1.4476175 1.4551154 1.4671199 1.4885039 1.4957604 1.5010622 1.5322760 1.5530846 1.5652466 1.6064047 1.6651427 1.6803353 1.6807485 1.7241383 1.7387060 1.7474110 1.7592689 1.7612430 1.7902972 1.8228660 1.8303118 1.8366274 1.8536078 1.8594126 1.8892550 1.9199959 1.9329959 1.9581521 1.9625283 1.9888296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1382 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1382 128 allocate hpanel 1.3 MB dimensions 1382 128 allocate spanelus 1.3 MB dimensions 1382 128 allocate slen 1.3 MB dimensions 1382 128 allocate x2 1.3 MB dimensions 1382 128 allocate legendre 17.5 MB dimensions 1382 13 128 allocate al,bl (row) 0.5 MB dimensions 1382 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1382 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1382 4 allocate phsc 0.0 MB dimensions 1382 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 147 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6284.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6284.559 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 2957.440 Mflops Seclr4(Backtransform (CPU)) : 0.040 1754.743 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.91667 0.09091 0.08333 239 MATRIX SIZE 1382 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3829102 -3.3822835 -3.3812805 -3.3806789 -3.3773620 -3.3768620 -3.3756749 -3.3752071 -3.3721467 -3.3715912 -3.3715109 -3.3710020 -2.0355257 -2.0353707 -2.0352970 -2.0352769 -2.0352611 -2.0352481 -2.0351962 -2.0351209 -2.0351185 -2.0351002 -2.0349320 -2.0349271 -2.0344035 -2.0343396 -2.0343296 -2.0343202 -2.0341609 -2.0340979 -2.0340635 -2.0340411 -1.4881912 -1.4793617 -0.4416268 -0.4336205 -0.4272696 -0.3884664 -0.3871359 -0.3800689 -0.2764336 -0.2498748 -0.2397850 -0.2269801 0.1627136 0.1819565 0.2162265 0.2463105 0.2801001 0.2837008 0.2974289 0.3017372 0.3291910 0.3366585 0.3520151 0.3596388 0.3687076 0.3691390 0.3862033 0.3893001 0.4142256 0.4263734 0.4499345 0.4510531 0.4701182 0.4701726 0.4706433 0.4817677 0.4914472 0.4965764 0.5131073 0.5334140 0.5412541 0.5501339 0.6251520 0.6645605 0.6787186 0.7760285 0.7855666 0.8400026 0.8809151 0.8935151 0.8966501 0.9084925 0.9128397 0.9302538 0.9462388 0.9723624 0.9983350 1.0050522 1.0230534 1.0334837 1.0399429 1.0568863 1.1072560 1.1334623 1.1407145 1.1429221 1.1495198 1.1554049 1.1581234 1.1630152 1.1701379 1.1740389 1.1797346 1.1977251 1.2208813 1.2282017 1.2316646 1.2404428 1.2696886 1.2966327 1.3400654 1.4150168 1.4271115 1.4326170 1.4717148 1.4810629 1.4907956 1.5036893 1.5127771 1.5158287 1.5523295 1.5877786 1.5923195 1.6166837 1.6274118 1.6457968 1.6885200 1.6919067 1.7271643 1.7302650 1.7614087 1.7686123 1.7803145 1.7811570 1.8019981 1.8101335 1.8263358 1.8437545 1.8803671 1.8963152 1.9137754 1.9235787 1.9530897 1.9731231 1.9907099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 147 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6243.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6098.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2889.656 Mflops Seclr4(Backtransform (CPU)) : 0.040 1747.133 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.09091 0.16667 240 MATRIX SIZE 1379 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3829215 -3.3822735 -3.3813788 -3.3807751 -3.3773696 -3.3768540 -3.3755760 -3.3751119 -3.3721541 -3.3715991 -3.3715020 -3.3709941 -2.0355108 -2.0353595 -2.0353154 -2.0352790 -2.0352369 -2.0352167 -2.0351967 -2.0351260 -2.0351147 -2.0350991 -2.0349363 -2.0349158 -2.0344109 -2.0343251 -2.0343007 -2.0342702 -2.0341509 -2.0340941 -2.0340756 -2.0340389 -1.4883521 -1.4792101 -0.4421303 -0.4310502 -0.4303925 -0.3868132 -0.3836641 -0.3817078 -0.2830604 -0.2460688 -0.2396623 -0.2263734 0.1612375 0.1823661 0.2122449 0.2503572 0.2796883 0.2823281 0.2961384 0.3019185 0.3279605 0.3355938 0.3570440 0.3603986 0.3689560 0.3694928 0.3845702 0.3901917 0.4263370 0.4297024 0.4396613 0.4552919 0.4597030 0.4648401 0.4718608 0.4739234 0.4945827 0.5008988 0.5243043 0.5259468 0.5416857 0.5466098 0.6184659 0.6689378 0.6821238 0.7782913 0.7796019 0.8435452 0.8820102 0.8893600 0.9070959 0.9169885 0.9172117 0.9562733 0.9602514 0.9798676 0.9952631 0.9961821 0.9974777 1.0246723 1.0267947 1.0472088 1.1022961 1.1354435 1.1380435 1.1489985 1.1501488 1.1552618 1.1592487 1.1610462 1.1629252 1.1766116 1.1793244 1.1871881 1.2156207 1.2278897 1.2340854 1.2399112 1.2789698 1.2960336 1.3443345 1.4121523 1.4233126 1.4397947 1.4692158 1.4797516 1.4955744 1.5264475 1.5279107 1.5342572 1.5710575 1.5867666 1.5913370 1.6155854 1.6424627 1.6488920 1.6502669 1.7158441 1.7215405 1.7391477 1.7521409 1.7559240 1.7611376 1.7777883 1.7823727 1.8112541 1.8149227 1.8297616 1.9056986 1.9069128 1.9087074 1.9195986 1.9437091 1.9597690 1.9954277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1387 allocate HS 14.7 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1387 128 allocate hpanel 1.4 MB dimensions 1387 128 allocate spanelus 1.4 MB dimensions 1387 128 allocate slen 1.4 MB dimensions 1387 128 allocate x2 1.4 MB dimensions 1387 128 allocate legendre 17.6 MB dimensions 1387 13 128 allocate al,bl (row) 0.5 MB dimensions 1387 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1387 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1387 4 allocate phsc 0.0 MB dimensions 1387 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5929.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6205.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2869.105 Mflops Seclr4(Backtransform (CPU)) : 0.040 1755.439 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.83333 0.18182 0.00000 241 MATRIX SIZE 1387 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3825360 -3.3819776 -3.3809534 -3.3804328 -3.3776792 -3.3772169 -3.3759321 -3.3755159 -3.3720865 -3.3716019 -3.3715047 -3.3710562 -2.0355191 -2.0353929 -2.0352949 -2.0352700 -2.0352557 -2.0352464 -2.0351986 -2.0351299 -2.0351213 -2.0351106 -2.0349530 -2.0349479 -2.0343644 -2.0343522 -2.0343327 -2.0343317 -2.0341801 -2.0340931 -2.0340730 -2.0340468 -1.4872195 -1.4802783 -0.4400975 -0.4341879 -0.4166600 -0.4071277 -0.3895466 -0.3786812 -0.2735348 -0.2404560 -0.2368222 -0.2354846 0.1796362 0.1842613 0.2231246 0.2358223 0.2829221 0.2922303 0.3021609 0.3045917 0.3263406 0.3302919 0.3371158 0.3504495 0.3533423 0.3696382 0.3833563 0.3939240 0.4164047 0.4254777 0.4451383 0.4483038 0.4559396 0.4627888 0.4727722 0.4914079 0.4944066 0.5003719 0.5217643 0.5539444 0.5558996 0.5615989 0.6417674 0.6503517 0.6818818 0.7853763 0.8103113 0.8364314 0.8423950 0.8533330 0.8664267 0.8677505 0.8938094 0.9050616 0.9363897 0.9693814 1.0206971 1.0595868 1.0723640 1.0736138 1.0957336 1.1004498 1.1086011 1.1167124 1.1234531 1.1311249 1.1455492 1.1509808 1.1575173 1.1608242 1.1627035 1.1673710 1.1779488 1.1906136 1.2137297 1.2266228 1.2401737 1.2461737 1.2587187 1.3151811 1.3225392 1.3507967 1.4008599 1.4144305 1.4381824 1.4478845 1.4493615 1.4734037 1.5011539 1.5016427 1.5107865 1.5618507 1.5974471 1.6213174 1.6270325 1.6556760 1.6764284 1.7045628 1.7244087 1.7548633 1.7657525 1.7849612 1.8102088 1.8108529 1.8415596 1.8601776 1.8669481 1.9041246 1.9156290 1.9407159 1.9650929 1.9681948 1.9730425 1.9912941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1388 allocate HS 14.7 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1388 128 allocate hpanel 1.4 MB dimensions 1388 128 allocate spanelus 1.4 MB dimensions 1388 128 allocate slen 1.4 MB dimensions 1388 128 allocate x2 1.4 MB dimensions 1388 128 allocate legendre 17.6 MB dimensions 1388 13 128 allocate al,bl (row) 0.5 MB dimensions 1388 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1388 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1388 4 allocate phsc 0.0 MB dimensions 1388 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 147 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6366.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6522.056 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2922.451 Mflops Seclr4(Backtransform (CPU)) : 0.040 1770.012 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.91667 0.18182 0.08333 242 MATRIX SIZE 1388 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825664 -3.3819480 -3.3812430 -3.3807164 -3.3777025 -3.3771938 -3.3756462 -3.3752363 -3.3721118 -3.3716251 -3.3714791 -3.3710336 -2.0354928 -2.0353903 -2.0352952 -2.0352656 -2.0352622 -2.0352441 -2.0352145 -2.0351287 -2.0351172 -2.0351097 -2.0349705 -2.0349457 -2.0344057 -2.0343349 -2.0343266 -2.0343195 -2.0341845 -2.0340993 -2.0340895 -2.0340475 -1.4876341 -1.4798918 -0.4373989 -0.4354252 -0.4230079 -0.3974388 -0.3888872 -0.3814320 -0.2751897 -0.2437698 -0.2361932 -0.2340858 0.1736194 0.1896397 0.2206982 0.2409148 0.2815485 0.2883179 0.2981509 0.3012454 0.3325566 0.3334452 0.3372286 0.3539044 0.3559607 0.3690089 0.3857686 0.3901125 0.4222936 0.4275254 0.4448339 0.4514465 0.4615930 0.4664789 0.4780158 0.4781093 0.4852054 0.4925904 0.5201601 0.5427367 0.5507874 0.5522762 0.6343701 0.6497851 0.6862263 0.7909375 0.7970677 0.8493731 0.8635064 0.8641813 0.8795928 0.9051883 0.9142338 0.9337751 0.9413443 0.9683261 0.9990765 1.0119010 1.0349800 1.0448668 1.0713213 1.0926153 1.1061816 1.1290741 1.1313290 1.1408465 1.1428022 1.1473942 1.1563826 1.1618109 1.1618401 1.1696615 1.1774677 1.1886028 1.2173923 1.2191858 1.2281695 1.2423308 1.2641253 1.3135686 1.3394295 1.3910999 1.4006207 1.4186700 1.4348114 1.4625093 1.4672226 1.4986591 1.5044768 1.5146006 1.5701384 1.5714616 1.6016303 1.6085046 1.6470181 1.6523074 1.6770359 1.7170468 1.7185035 1.7474256 1.7566764 1.7585348 1.7923824 1.7986563 1.8278229 1.8457257 1.8591662 1.8665413 1.8828924 1.9110136 1.9170638 1.9371057 1.9572253 1.9761347 1.9882897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1385 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1385 128 allocate hpanel 1.4 MB dimensions 1385 128 allocate spanelus 1.4 MB dimensions 1385 128 allocate slen 1.4 MB dimensions 1385 128 allocate x2 1.4 MB dimensions 1385 128 allocate legendre 17.6 MB dimensions 1385 13 128 allocate al,bl (row) 0.5 MB dimensions 1385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1385 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1385 4 allocate phsc 0.0 MB dimensions 1385 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 147 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6325.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6038.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2903.543 Mflops Seclr4(Backtransform (CPU)) : 0.040 1762.369 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.18182 0.16667 243 MATRIX SIZE 1385 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3825762 -3.3819381 -3.3813423 -3.3808142 -3.3777105 -3.3771860 -3.3755479 -3.3751395 -3.3721200 -3.3716325 -3.3714704 -3.3710258 -2.0354729 -2.0353803 -2.0352964 -2.0352625 -2.0352621 -2.0352349 -2.0352188 -2.0351298 -2.0351201 -2.0351109 -2.0349565 -2.0349551 -2.0344120 -2.0343198 -2.0343106 -2.0342867 -2.0341799 -2.0340955 -2.0340931 -2.0340394 -1.4877768 -1.4797604 -0.4379101 -0.4313424 -0.4276333 -0.3915052 -0.3886623 -0.3849816 -0.2797486 -0.2414093 -0.2370224 -0.2325454 0.1718211 0.1905298 0.2174823 0.2447750 0.2814945 0.2865477 0.2967136 0.3015339 0.3317266 0.3321893 0.3414102 0.3547508 0.3572931 0.3688285 0.3876748 0.3880589 0.4286502 0.4312174 0.4360411 0.4545088 0.4608013 0.4677665 0.4712666 0.4781993 0.4819120 0.4915221 0.5315083 0.5351415 0.5467639 0.5521494 0.6248452 0.6558862 0.6883641 0.7915038 0.7916283 0.8538090 0.8662316 0.8760601 0.8952978 0.9107395 0.9174331 0.9516422 0.9576243 0.9651305 0.9733259 1.0019392 1.0159262 1.0258908 1.0633572 1.0945045 1.0996407 1.1286274 1.1418732 1.1436079 1.1472315 1.1498073 1.1570753 1.1590186 1.1590768 1.1719824 1.1754444 1.1895934 1.2085347 1.2227856 1.2255576 1.2420800 1.2676408 1.3129370 1.3545911 1.3878344 1.4055640 1.4161499 1.4264547 1.4503596 1.4774048 1.4823646 1.5338587 1.5340966 1.5656424 1.5770667 1.6073387 1.6088531 1.6576288 1.6692573 1.6867132 1.7023319 1.7255093 1.7640298 1.7646332 1.7662418 1.7690649 1.7913253 1.8099793 1.8425659 1.8441114 1.8581394 1.8732610 1.8900294 1.9050391 1.9433345 1.9524904 1.9773918 1.9923623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1382 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1382 128 allocate hpanel 1.3 MB dimensions 1382 128 allocate spanelus 1.3 MB dimensions 1382 128 allocate slen 1.3 MB dimensions 1382 128 allocate x2 1.3 MB dimensions 1382 128 allocate legendre 17.5 MB dimensions 1382 13 128 allocate al,bl (row) 0.5 MB dimensions 1382 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1382 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1382 4 allocate phsc 0.0 MB dimensions 1382 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6284.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6284.559 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 2957.440 Mflops Seclr4(Backtransform (CPU)) : 0.040 1718.932 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.83333 0.27273 0.00000 244 MATRIX SIZE 1382 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3819952 -3.3814457 -3.3808955 -3.3804888 -3.3782126 -3.3777393 -3.3758863 -3.3755629 -3.3720321 -3.3716560 -3.3714542 -3.3711052 -2.0355190 -2.0354051 -2.0352999 -2.0352777 -2.0352424 -2.0352324 -2.0351783 -2.0351184 -2.0351162 -2.0350886 -2.0349813 -2.0349649 -2.0343523 -2.0343274 -2.0343151 -2.0343090 -2.0341507 -2.0340862 -2.0340655 -2.0340187 -1.4864298 -1.4810257 -0.4426841 -0.4278279 -0.4180407 -0.4096991 -0.3923226 -0.3798644 -0.2729369 -0.2452460 -0.2333213 -0.2314922 0.1931809 0.1942141 0.2261778 0.2308911 0.2853313 0.2970549 0.3019492 0.3029912 0.3109337 0.3234970 0.3389917 0.3429271 0.3436985 0.3735432 0.3806966 0.3992738 0.4224534 0.4271746 0.4443271 0.4466242 0.4470011 0.4563602 0.4620105 0.4849997 0.4973189 0.5103259 0.5347294 0.5618077 0.5650997 0.5717306 0.6222436 0.6635612 0.6869161 0.7700512 0.7906349 0.8232911 0.8415256 0.8499891 0.8739982 0.8959957 0.9032457 0.9068553 0.9225371 1.0130389 1.0147913 1.0603310 1.0685852 1.0835744 1.0853481 1.0861077 1.1107461 1.1146062 1.1298617 1.1337866 1.1525454 1.1540318 1.1545339 1.1596342 1.1642976 1.1698526 1.1717278 1.1752820 1.2050744 1.2243634 1.2496936 1.2498527 1.2568293 1.2835212 1.3177128 1.3354224 1.3373149 1.4109454 1.4152040 1.4294541 1.4565636 1.4892520 1.5053743 1.5166775 1.5288657 1.5616548 1.5794683 1.6235231 1.6303285 1.6472138 1.6713167 1.6809510 1.7178207 1.7630680 1.7753276 1.7969928 1.8166497 1.8249921 1.8540602 1.8917643 1.8980603 1.9036530 1.9414012 1.9465285 1.9501798 1.9883919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1383 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1383 128 allocate hpanel 1.4 MB dimensions 1383 128 allocate spanelus 1.4 MB dimensions 1383 128 allocate slen 1.4 MB dimensions 1383 128 allocate x2 1.4 MB dimensions 1383 128 allocate legendre 17.6 MB dimensions 1383 13 128 allocate al,bl (row) 0.5 MB dimensions 1383 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1383 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1383 4 allocate phsc 0.0 MB dimensions 1383 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6298.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6151.742 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2844.354 Mflops Seclr4(Backtransform (CPU)) : 0.040 1733.374 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.91667 0.27273 0.08333 245 MATRIX SIZE 1383 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3820233 -3.3814171 -3.3811843 -3.3807757 -3.3782373 -3.3777151 -3.3756015 -3.3752819 -3.3720576 -3.3716786 -3.3714287 -3.3710822 -2.0354708 -2.0354138 -2.0352797 -2.0352749 -2.0352495 -2.0352347 -2.0351877 -2.0351400 -2.0351179 -2.0351006 -2.0349836 -2.0349526 -2.0343889 -2.0343553 -2.0343281 -2.0342916 -2.0341559 -2.0340923 -2.0340675 -2.0340089 -1.4867592 -1.4807313 -0.4360126 -0.4307984 -0.4177637 -0.4076371 -0.3922213 -0.3853982 -0.2736453 -0.2444251 -0.2359646 -0.2306153 0.1881930 0.2018953 0.2275201 0.2355750 0.2840993 0.2930311 0.2970406 0.3000383 0.3172254 0.3258895 0.3398463 0.3405321 0.3459333 0.3722646 0.3808168 0.3955574 0.4269902 0.4310123 0.4431658 0.4479923 0.4517981 0.4602666 0.4645699 0.4879509 0.4901643 0.4948518 0.5315661 0.5493342 0.5521794 0.5673301 0.6112455 0.6678795 0.6899378 0.7722793 0.7905415 0.8395025 0.8564097 0.8636348 0.8923604 0.9096683 0.9198971 0.9404903 0.9537413 0.9908043 0.9921533 1.0212423 1.0328674 1.0551194 1.0759403 1.0840782 1.1121283 1.1236535 1.1252486 1.1386534 1.1461879 1.1518977 1.1580026 1.1594243 1.1644111 1.1656214 1.1729356 1.1748857 1.2065358 1.2268326 1.2304439 1.2451968 1.2607996 1.3046331 1.3194094 1.3388426 1.3469395 1.3990338 1.4202811 1.4291639 1.4935289 1.5123272 1.5243854 1.5255202 1.5586093 1.5649092 1.5844137 1.6231561 1.6518011 1.6554544 1.6648781 1.7312572 1.7320122 1.7430331 1.7479693 1.7663844 1.7866575 1.8123893 1.8407307 1.8690732 1.8791258 1.8927846 1.9213107 1.9223638 1.9253584 1.9568070 1.9873807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1381 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1381 128 allocate hpanel 1.3 MB dimensions 1381 128 allocate spanelus 1.3 MB dimensions 1381 128 allocate slen 1.3 MB dimensions 1381 128 allocate x2 1.3 MB dimensions 1381 128 allocate legendre 17.5 MB dimensions 1381 13 128 allocate al,bl (row) 0.5 MB dimensions 1381 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1381 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1381 4 allocate phsc 0.0 MB dimensions 1381 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6270.927 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6125.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2878.458 Mflops Seclr4(Backtransform (CPU)) : 0.040 1728.365 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.27273 0.16667 246 MATRIX SIZE 1381 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3820334 -3.3814077 -3.3812840 -3.3808730 -3.3782452 -3.3777077 -3.3755025 -3.3751855 -3.3720657 -3.3716860 -3.3714206 -3.3710746 -2.0354699 -2.0353951 -2.0352661 -2.0352641 -2.0352631 -2.0352122 -2.0351972 -2.0351401 -2.0351061 -2.0351027 -2.0350034 -2.0349592 -2.0344039 -2.0343111 -2.0342900 -2.0342752 -2.0341527 -2.0340996 -2.0340928 -2.0340138 -1.4868728 -1.4806316 -0.4313233 -0.4310368 -0.4232270 -0.4013816 -0.3921396 -0.3900590 -0.2761987 -0.2442363 -0.2349867 -0.2302016 0.1860103 0.2038097 0.2252825 0.2395885 0.2842061 0.2909759 0.2949902 0.3005391 0.3196149 0.3251757 0.3384994 0.3423725 0.3472908 0.3713934 0.3823093 0.3937441 0.4296984 0.4348543 0.4385457 0.4475022 0.4533184 0.4616477 0.4640188 0.4855919 0.4860415 0.4953451 0.5406196 0.5421168 0.5469443 0.5668168 0.6048663 0.6734874 0.6870179 0.7683482 0.7981755 0.8464674 0.8615224 0.8751502 0.8823037 0.9295126 0.9493211 0.9508208 0.9611208 0.9616702 0.9722298 1.0124559 1.0218783 1.0291424 1.0772393 1.0859586 1.1087627 1.1293181 1.1301364 1.1392272 1.1493789 1.1541334 1.1542811 1.1564628 1.1602485 1.1673868 1.1745141 1.1800524 1.2102709 1.2208070 1.2251820 1.2464572 1.2626050 1.3075951 1.3197908 1.3436205 1.3633597 1.3843342 1.4088758 1.4343890 1.4631167 1.5186595 1.5464966 1.5466394 1.5468648 1.5908400 1.5963106 1.5983733 1.6667281 1.6777144 1.6946131 1.7142215 1.7312960 1.7471357 1.7636668 1.7688421 1.7690743 1.7987370 1.8402425 1.8662775 1.8739957 1.8857110 1.8876756 1.9046738 1.9434356 1.9471030 1.9784735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6243.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6098.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2889.656 Mflops Seclr4(Backtransform (CPU)) : 0.040 1699.592 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.83333 0.36364 0.00000 247 MATRIX SIZE 1379 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3813002 -3.3808208 -3.3807672 -3.3805620 -3.3789003 -3.3784138 -3.3758264 -3.3756200 -3.3719637 -3.3717242 -3.3713903 -3.3711688 -2.0354467 -2.0354203 -2.0352899 -2.0352852 -2.0352484 -2.0352012 -2.0351639 -2.0351545 -2.0351200 -2.0350551 -2.0350234 -2.0349469 -2.0343571 -2.0343318 -2.0343010 -2.0342841 -2.0341344 -2.0340983 -2.0340647 -2.0340246 -1.4854227 -1.4819940 -0.4430184 -0.4278496 -0.4199017 -0.4025861 -0.3969012 -0.3835915 -0.2714152 -0.2549670 -0.2271198 -0.2265060 0.2061568 0.2063005 0.2267334 0.2282094 0.2881688 0.2977775 0.2982505 0.3000858 0.3020313 0.3191634 0.3261486 0.3344579 0.3516630 0.3757444 0.3815534 0.4067611 0.4161244 0.4330115 0.4364851 0.4479154 0.4480175 0.4489027 0.4533282 0.4771634 0.5062345 0.5274211 0.5392816 0.5699504 0.5716003 0.5916685 0.5975047 0.6692969 0.6764777 0.7359762 0.7821977 0.8282637 0.8364238 0.8562876 0.9029254 0.9090894 0.9164132 0.9238380 0.9300529 0.9911222 1.0321162 1.0525421 1.0574457 1.0831281 1.0834772 1.0844151 1.0912392 1.1098807 1.1305284 1.1366969 1.1487168 1.1493018 1.1615231 1.1635431 1.1698875 1.1746320 1.1788557 1.1794016 1.2089796 1.2236873 1.2521281 1.2527084 1.2562575 1.2596326 1.2807502 1.2863474 1.3257318 1.3896652 1.4233975 1.4356160 1.4760128 1.4875996 1.4934904 1.5120142 1.5368034 1.5518567 1.5810936 1.5822364 1.6414099 1.6518262 1.6711468 1.7052305 1.7395958 1.7647096 1.7869240 1.8020600 1.8280885 1.8387671 1.8505718 1.8513131 1.9214800 1.9282268 1.9368240 1.9609011 1.9958086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1383 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1383 128 allocate hpanel 1.4 MB dimensions 1383 128 allocate spanelus 1.4 MB dimensions 1383 128 allocate slen 1.4 MB dimensions 1383 128 allocate x2 1.4 MB dimensions 1383 128 allocate legendre 17.6 MB dimensions 1383 13 128 allocate al,bl (row) 0.5 MB dimensions 1383 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1383 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1383 4 allocate phsc 0.0 MB dimensions 1383 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6298.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6151.742 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2867.478 Mflops Seclr4(Backtransform (CPU)) : 0.040 1721.420 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.91667 0.36364 0.08333 248 MATRIX SIZE 1383 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3813286 -3.3811094 -3.3808516 -3.3807360 -3.3789250 -3.3783896 -3.3755425 -3.3753400 -3.3719876 -3.3717476 -3.3713656 -3.3711457 -2.0354539 -2.0354223 -2.0352731 -2.0352714 -2.0352557 -2.0351994 -2.0351721 -2.0351508 -2.0351180 -2.0350692 -2.0350454 -2.0349647 -2.0343719 -2.0343353 -2.0342984 -2.0342846 -2.0341294 -2.0340903 -2.0340616 -2.0340240 -1.4856412 -1.4818169 -0.4348257 -0.4225978 -0.4172731 -0.4116194 -0.3974979 -0.3911071 -0.2714446 -0.2542022 -0.2289729 -0.2261048 0.2027722 0.2177257 0.2286052 0.2380969 0.2870214 0.2906139 0.2957620 0.2975455 0.2981352 0.3214118 0.3263579 0.3375825 0.3476337 0.3729490 0.3813040 0.4031659 0.4210590 0.4341890 0.4354302 0.4506215 0.4514886 0.4529596 0.4548415 0.4812918 0.5059805 0.5109680 0.5377971 0.5542883 0.5569841 0.5829400 0.5872506 0.6724818 0.6909563 0.7508370 0.7605967 0.8299363 0.8452888 0.8975083 0.9173005 0.9283192 0.9408038 0.9467831 0.9570582 0.9853796 1.0275298 1.0331183 1.0375247 1.0451352 1.0611569 1.0655913 1.1010281 1.1023023 1.1195016 1.1405493 1.1511360 1.1535995 1.1562236 1.1593298 1.1636728 1.1649159 1.1662766 1.1889781 1.2076614 1.2290918 1.2400216 1.2506301 1.2565964 1.2751502 1.2761824 1.3018448 1.3116579 1.3645828 1.4267859 1.4392712 1.4758575 1.5306467 1.5390819 1.5445371 1.5559043 1.5663057 1.5850797 1.6269241 1.6433696 1.6567998 1.6595434 1.7349730 1.7361294 1.7445392 1.7471136 1.7781610 1.7823092 1.7999818 1.8475347 1.8623441 1.9059395 1.9138822 1.9191953 1.9486907 1.9744056 1.9986612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1385 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1385 128 allocate hpanel 1.4 MB dimensions 1385 128 allocate spanelus 1.4 MB dimensions 1385 128 allocate slen 1.4 MB dimensions 1385 128 allocate x2 1.4 MB dimensions 1385 128 allocate legendre 17.6 MB dimensions 1385 13 128 allocate al,bl (row) 0.5 MB dimensions 1385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1385 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1385 4 allocate phsc 0.0 MB dimensions 1385 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6325.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6178.469 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2903.543 Mflops Seclr4(Backtransform (CPU)) : 0.040 1714.414 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.36364 0.16667 249 MATRIX SIZE 1385 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3813386 -3.3812081 -3.3809477 -3.3807277 -3.3789343 -3.3783818 -3.3754456 -3.3752438 -3.3719967 -3.3717555 -3.3713575 -3.3711380 -2.0354427 -2.0354082 -2.0352776 -2.0352737 -2.0352725 -2.0351977 -2.0351957 -2.0351749 -2.0351394 -2.0350810 -2.0350328 -2.0349659 -2.0343861 -2.0343458 -2.0342846 -2.0342639 -2.0341416 -2.0340716 -2.0340711 -2.0340165 -1.4857169 -1.4817573 -0.4293397 -0.4231312 -0.4174605 -0.4109871 -0.3975695 -0.3964398 -0.2725823 -0.2538783 -0.2288605 -0.2260737 0.2004267 0.2216859 0.2279524 0.2427516 0.2862530 0.2866348 0.2957222 0.2959869 0.2986617 0.3197858 0.3292726 0.3393694 0.3463107 0.3712777 0.3829686 0.4013482 0.4270890 0.4294137 0.4365054 0.4495919 0.4519734 0.4543804 0.4545542 0.4798402 0.5038583 0.5140260 0.5435837 0.5470387 0.5519769 0.5769128 0.5860462 0.6678909 0.7054473 0.7386229 0.7752509 0.8224583 0.8510398 0.9076016 0.9200846 0.9499753 0.9525907 0.9578486 0.9633689 0.9732785 0.9943916 1.0224562 1.0367191 1.0396266 1.0543188 1.0564897 1.0996524 1.1038336 1.1315874 1.1480715 1.1484130 1.1521264 1.1521284 1.1525876 1.1569412 1.1652753 1.1684871 1.1960984 1.2091150 1.2290226 1.2325190 1.2539533 1.2578983 1.2699748 1.2878092 1.3110924 1.3145617 1.3471319 1.4107835 1.4433297 1.4500198 1.5422221 1.5521055 1.5621528 1.5699638 1.5856410 1.5924567 1.6160366 1.6476439 1.6878663 1.6924865 1.7352730 1.7379561 1.7387808 1.7388101 1.7611412 1.7649242 1.7676622 1.8658336 1.8715327 1.8897649 1.9201725 1.9204842 1.9330295 1.9599197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1385 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1385 128 allocate hpanel 1.4 MB dimensions 1385 128 allocate spanelus 1.4 MB dimensions 1385 128 allocate slen 1.4 MB dimensions 1385 128 allocate x2 1.4 MB dimensions 1385 128 allocate legendre 17.6 MB dimensions 1385 13 128 allocate al,bl (row) 0.5 MB dimensions 1385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1385 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1385 4 allocate phsc 0.0 MB dimensions 1385 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6325.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6038.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2903.543 Mflops Seclr4(Backtransform (CPU)) : 0.040 1702.425 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.83333 0.45455 0.00000 250 MATRIX SIZE 1385 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3807365 -3.3806485 -3.3805113 -3.3799893 -3.3796895 -3.3791860 -3.3757588 -3.3756886 -3.3718847 -3.3718030 -3.3713174 -3.3712410 -2.0354303 -2.0354236 -2.0352865 -2.0352791 -2.0352336 -2.0351916 -2.0351779 -2.0351614 -2.0351260 -2.0350799 -2.0350230 -2.0350170 -2.0343549 -2.0343320 -2.0343023 -2.0342982 -2.0341346 -2.0341177 -2.0340536 -2.0340458 -1.4842841 -1.4831094 -0.4406989 -0.4355840 -0.4113878 -0.4034051 -0.3955783 -0.3890636 -0.2682850 -0.2628786 -0.2235921 -0.2234891 0.2162608 0.2178460 0.2225350 0.2260133 0.2910423 0.2915154 0.2937955 0.2943352 0.3080162 0.3158475 0.3210677 0.3267368 0.3602422 0.3686231 0.3929272 0.4055121 0.4158282 0.4259276 0.4362408 0.4417217 0.4481390 0.4492075 0.4579723 0.4681071 0.5194788 0.5323363 0.5488073 0.5725173 0.5755685 0.5782794 0.6175981 0.6484834 0.6768654 0.7011526 0.7953957 0.8157548 0.8607301 0.8814279 0.9042042 0.9083002 0.9125527 0.9136647 0.9530481 0.9861478 1.0406362 1.0553707 1.0624956 1.0772258 1.0798721 1.0872560 1.0945159 1.0975553 1.1251581 1.1302258 1.1336953 1.1387530 1.1619294 1.1625789 1.1638698 1.1662675 1.1908333 1.1949533 1.2250766 1.2295813 1.2400122 1.2419032 1.2583755 1.2599702 1.2609335 1.2654044 1.3283282 1.3585009 1.4510440 1.4512585 1.4722590 1.4760795 1.4965417 1.5045542 1.5211369 1.5405419 1.5645996 1.5874692 1.6468800 1.6487539 1.6860707 1.7062990 1.7675348 1.7738167 1.8008653 1.8204614 1.8209669 1.8250841 1.8410119 1.8912088 1.8940381 1.9206490 1.9304448 1.9553589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1392 allocate HS 14.8 MB allocate Z 7.4 MB allocate spanel 1.4 MB dimensions 1392 128 allocate hpanel 1.4 MB dimensions 1392 128 allocate spanelus 1.4 MB dimensions 1392 128 allocate slen 1.4 MB dimensions 1392 128 allocate x2 1.4 MB dimensions 1392 128 allocate legendre 17.7 MB dimensions 1392 13 128 allocate al,bl (row) 0.5 MB dimensions 1392 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1392 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1392 4 allocate phsc 0.0 MB dimensions 1392 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6421.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6421.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2947.790 Mflops Seclr4(Backtransform (CPU)) : 0.040 1719.677 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.91667 0.45455 0.08333 251 MATRIX SIZE 1392 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3810246 -3.3809356 -3.3805379 -3.3799644 -3.3797154 -3.3791601 -3.3754757 -3.3754060 -3.3719088 -3.3718270 -3.3712936 -3.3712190 -2.0354407 -2.0354306 -2.0352812 -2.0352756 -2.0352492 -2.0352114 -2.0351853 -2.0351523 -2.0351488 -2.0351098 -2.0350414 -2.0349852 -2.0343550 -2.0343433 -2.0343002 -2.0343000 -2.0341370 -2.0341299 -2.0340645 -2.0340401 -1.4843745 -1.4830642 -0.4314098 -0.4255881 -0.4133538 -0.4049872 -0.4045716 -0.3978009 -0.2678750 -0.2622251 -0.2246316 -0.2237488 0.2146296 0.2229526 0.2346724 0.2436847 0.2791427 0.2804260 0.2909230 0.2943245 0.3040752 0.3126615 0.3249078 0.3301935 0.3561489 0.3648640 0.3934276 0.4080045 0.4124295 0.4227819 0.4395825 0.4456716 0.4505224 0.4509308 0.4621891 0.4726516 0.5233524 0.5310127 0.5350148 0.5535931 0.5578250 0.5626802 0.6133326 0.6441513 0.7022952 0.7256472 0.7647047 0.7964615 0.8765528 0.9141389 0.9207018 0.9338471 0.9576538 0.9584649 0.9665268 0.9885928 1.0297094 1.0301542 1.0463889 1.0597144 1.0674905 1.0706318 1.0743631 1.0892809 1.1168157 1.1221413 1.1302275 1.1316753 1.1556211 1.1565637 1.1607563 1.1610016 1.1900504 1.1977276 1.2244422 1.2382676 1.2394188 1.2510897 1.2564530 1.2606911 1.2615488 1.2679557 1.2987842 1.3246246 1.4396846 1.4564835 1.4747333 1.5127502 1.5425312 1.5436593 1.5584541 1.5866501 1.5899962 1.6104796 1.6534062 1.6560091 1.6779031 1.7107080 1.7401129 1.7475164 1.7560074 1.7692735 1.7834863 1.7860999 1.8741121 1.8922069 1.8984988 1.9087486 1.9182452 1.9361733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1392 allocate HS 14.8 MB allocate Z 7.4 MB allocate spanel 1.4 MB dimensions 1392 128 allocate hpanel 1.4 MB dimensions 1392 128 allocate spanelus 1.4 MB dimensions 1392 128 allocate slen 1.4 MB dimensions 1392 128 allocate x2 1.4 MB dimensions 1392 128 allocate legendre 17.7 MB dimensions 1392 13 128 allocate al,bl (row) 0.5 MB dimensions 1392 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1392 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1392 4 allocate phsc 0.0 MB dimensions 1392 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6421.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6421.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2972.152 Mflops Seclr4(Backtransform (CPU)) : 0.040 1719.677 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.45455 0.16667 252 MATRIX SIZE 1392 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3811224 -3.3810339 -3.3805474 -3.3799553 -3.3797244 -3.3791514 -3.3753796 -3.3753100 -3.3719171 -3.3718348 -3.3712844 -3.3712107 -2.0354385 -2.0354356 -2.0352774 -2.0352709 -2.0352404 -2.0352117 -2.0351782 -2.0351603 -2.0351468 -2.0351127 -2.0350432 -2.0349953 -2.0343763 -2.0343755 -2.0342898 -2.0342874 -2.0341400 -2.0341072 -2.0340653 -2.0340362 -1.4844065 -1.4830498 -0.4256479 -0.4199163 -0.4133353 -0.4107310 -0.4049088 -0.4035338 -0.2681494 -0.2620473 -0.2248680 -0.2239590 0.2126838 0.2219312 0.2433623 0.2563403 0.2675705 0.2722123 0.2926592 0.2958947 0.3020213 0.3109557 0.3274512 0.3323966 0.3547233 0.3634246 0.3950824 0.4103799 0.4112085 0.4197598 0.4407956 0.4470687 0.4508918 0.4509987 0.4614388 0.4718510 0.5247098 0.5348821 0.5436695 0.5470121 0.5505577 0.5514983 0.6109815 0.6398733 0.7271378 0.7424637 0.7434545 0.7820488 0.8805796 0.9145631 0.9501126 0.9554732 0.9668672 0.9715575 0.9724638 0.9736864 1.0119602 1.0258616 1.0307920 1.0309620 1.0573502 1.0589953 1.0843266 1.0872886 1.1250334 1.1296485 1.1313418 1.1409520 1.1496359 1.1509198 1.1577601 1.1632234 1.1900976 1.2009899 1.2227644 1.2350513 1.2430047 1.2537269 1.2538316 1.2699355 1.2703696 1.2755465 1.2867487 1.3053084 1.4202879 1.4343276 1.4793564 1.5195730 1.5496344 1.5621775 1.5941081 1.5949572 1.6090997 1.6202979 1.6529256 1.6827522 1.6977924 1.7131505 1.7376497 1.7450558 1.7468331 1.7529273 1.7530497 1.7617221 1.8715179 1.8907377 1.8973580 1.9070781 1.9177572 1.9236452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6203.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 2968.986 Mflops Seclr4(Backtransform (CPU)) : 0.040 1715.872 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.00000 0.00000 253 MATRIX SIZE 1376 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3830395 -3.3823863 -3.3813912 -3.3807607 -3.3772522 -3.3767426 -3.3755856 -3.3751021 -3.3721672 -3.3715889 -3.3715124 -3.3709829 -2.0355554 -2.0353332 -2.0353272 -2.0352719 -2.0352321 -2.0351819 -2.0351789 -2.0351692 -2.0351416 -2.0350871 -2.0348990 -2.0348962 -2.0344182 -2.0343509 -2.0343379 -2.0342467 -2.0341739 -2.0340731 -2.0340671 -2.0340654 -1.4885480 -1.4790221 -0.4445636 -0.4313681 -0.4308218 -0.3862437 -0.3805822 -0.3805748 -0.2741273 -0.2575083 -0.2410545 -0.2236652 0.1558672 0.1818627 0.2142656 0.2506484 0.2785655 0.2797617 0.2955781 0.2989525 0.3264783 0.3392596 0.3630067 0.3633758 0.3700554 0.3725634 0.3840273 0.3901220 0.4244836 0.4315154 0.4412162 0.4538324 0.4555675 0.4732858 0.4739284 0.4772861 0.5014488 0.5082148 0.5090258 0.5154386 0.5364626 0.5469446 0.6151324 0.6764998 0.6774122 0.7665313 0.7708537 0.8283064 0.8693659 0.9293869 0.9369336 0.9402218 0.9491096 0.9622378 0.9722734 0.9812625 0.9817656 0.9877844 0.9878945 0.9910710 0.9912897 1.0271356 1.1023171 1.1238881 1.1352447 1.1502709 1.1535161 1.1561231 1.1622609 1.1623274 1.1740245 1.1776135 1.1805721 1.1886901 1.2327120 1.2377549 1.2398555 1.2399963 1.2729190 1.2805204 1.3128130 1.4447734 1.4564854 1.4820070 1.4932091 1.5003903 1.5099453 1.5309932 1.5335438 1.5431470 1.5432286 1.5813277 1.6003799 1.6236999 1.6237573 1.6345316 1.6396012 1.7089921 1.7094089 1.7218877 1.7235661 1.7308143 1.7607056 1.7930187 1.7931971 1.7962740 1.8064137 1.8160733 1.8412858 1.8775354 1.9238896 1.9355358 1.9369917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6203.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 2943.825 Mflops Seclr4(Backtransform (CPU)) : 0.040 1727.706 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.09091 0.00000 254 MATRIX SIZE 1376 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3829208 -3.3822743 -3.3813786 -3.3807767 -3.3773691 -3.3768539 -3.3755762 -3.3751112 -3.3721553 -3.3715988 -3.3715013 -3.3709944 -2.0354923 -2.0353416 -2.0352854 -2.0352675 -2.0352620 -2.0352272 -2.0352180 -2.0351239 -2.0351193 -2.0351091 -2.0349362 -2.0349079 -2.0344029 -2.0343225 -2.0343183 -2.0342552 -2.0341442 -2.0341029 -2.0340553 -2.0340496 -1.4883506 -1.4792101 -0.4430872 -0.4310071 -0.4304284 -0.3868236 -0.3836046 -0.3817064 -0.2740242 -0.2545033 -0.2395487 -0.2265161 0.1601109 0.1846103 0.2159746 0.2478515 0.2791796 0.2820349 0.2959940 0.2989166 0.3279629 0.3381889 0.3575206 0.3606928 0.3678302 0.3693334 0.3852079 0.3900129 0.4257986 0.4313247 0.4386184 0.4553023 0.4590176 0.4718719 0.4749426 0.4755818 0.4951400 0.5002485 0.5086440 0.5264738 0.5403850 0.5469964 0.6217550 0.6651896 0.6813444 0.7742939 0.7792489 0.8373389 0.8840888 0.9036621 0.9070421 0.9285745 0.9348296 0.9565246 0.9660558 0.9735036 0.9824655 0.9892279 1.0023142 1.0126113 1.0176003 1.0452814 1.0979185 1.1339309 1.1387250 1.1503479 1.1507057 1.1551627 1.1589502 1.1624267 1.1746221 1.1777104 1.1799176 1.1813129 1.2204990 1.2305974 1.2337717 1.2402970 1.2701069 1.2893607 1.3389725 1.4368762 1.4501583 1.4691977 1.4749964 1.4863815 1.4870093 1.4946336 1.5283967 1.5455139 1.5612117 1.5695271 1.5917086 1.6229397 1.6439596 1.6453965 1.6608512 1.6990399 1.7100507 1.7343289 1.7494698 1.7542994 1.7631691 1.7713539 1.7863610 1.8055226 1.8219810 1.8429498 1.8586086 1.9025459 1.9125882 1.9196389 1.9316052 1.9570247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1388 allocate HS 14.7 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1388 128 allocate hpanel 1.4 MB dimensions 1388 128 allocate spanelus 1.4 MB dimensions 1388 128 allocate slen 1.4 MB dimensions 1388 128 allocate x2 1.4 MB dimensions 1388 128 allocate legendre 17.6 MB dimensions 1388 13 128 allocate al,bl (row) 0.5 MB dimensions 1388 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1388 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1388 4 allocate phsc 0.0 MB dimensions 1388 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 147 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6366.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6366.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2946.604 Mflops Seclr4(Backtransform (CPU)) : 0.040 1770.012 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.18182 0.00000 255 MATRIX SIZE 1388 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3825763 -3.3819381 -3.3813434 -3.3808143 -3.3777106 -3.3771861 -3.3755478 -3.3751401 -3.3721208 -3.3716332 -3.3714701 -3.3710259 -2.0355046 -2.0353592 -2.0352811 -2.0352766 -2.0352676 -2.0352418 -2.0352259 -2.0351353 -2.0351202 -2.0351135 -2.0349613 -2.0349567 -2.0344108 -2.0343246 -2.0343200 -2.0342660 -2.0341893 -2.0341060 -2.0340622 -2.0340609 -1.4877754 -1.4797603 -0.4387851 -0.4312800 -0.4276670 -0.3913607 -0.3887097 -0.3849823 -0.2736427 -0.2469508 -0.2355585 -0.2340953 0.1715275 0.1927472 0.2211336 0.2419549 0.2809729 0.2866471 0.2965324 0.2986795 0.3321732 0.3341827 0.3419526 0.3546360 0.3558674 0.3687897 0.3870846 0.3886552 0.4282842 0.4340375 0.4355381 0.4545079 0.4658060 0.4677756 0.4699975 0.4785194 0.4796760 0.4968317 0.5157564 0.5357161 0.5471052 0.5506037 0.6387815 0.6404920 0.6901439 0.7912526 0.7918661 0.8566535 0.8628034 0.8705294 0.8996217 0.9201567 0.9251256 0.9574349 0.9600459 0.9768879 0.9860898 0.9899096 0.9938084 1.0184355 1.0574057 1.0864263 1.1055851 1.1359673 1.1406968 1.1461391 1.1475972 1.1488223 1.1553423 1.1589879 1.1609840 1.1751117 1.1752588 1.1780400 1.2094645 1.2205443 1.2294447 1.2405648 1.2654539 1.3090897 1.3513661 1.4064649 1.4158068 1.4226476 1.4475790 1.4593169 1.4657507 1.4924177 1.5018810 1.5523640 1.5717511 1.5772750 1.5916884 1.6199956 1.6505210 1.6586554 1.6809800 1.6945530 1.7154771 1.7466683 1.7642649 1.7660168 1.7731885 1.7855273 1.8220796 1.8381818 1.8596245 1.8643846 1.8803756 1.8934190 1.8954171 1.9037733 1.9490811 1.9660137 1.9919470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6203.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6354.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 2943.825 Mflops Seclr4(Backtransform (CPU)) : 0.040 1715.872 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.27273 0.00000 256 MATRIX SIZE 1376 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3820334 -3.3814066 -3.3812837 -3.3808729 -3.3782447 -3.3777071 -3.3755022 -3.3751861 -3.3720645 -3.3716865 -3.3714207 -3.3710739 -2.0354604 -2.0353729 -2.0352802 -2.0352679 -2.0352459 -2.0352083 -2.0351717 -2.0351254 -2.0351069 -2.0351000 -2.0350052 -2.0349596 -2.0344076 -2.0343000 -2.0342740 -2.0342514 -2.0341445 -2.0341161 -2.0340778 -2.0340111 -1.4868715 -1.4806314 -0.4320499 -0.4309377 -0.4232568 -0.4012285 -0.3922607 -0.3900632 -0.2727490 -0.2440660 -0.2378767 -0.2304551 0.1868507 0.2059848 0.2296587 0.2358649 0.2837404 0.2913477 0.2946198 0.2979272 0.3202096 0.3275982 0.3385134 0.3401361 0.3466188 0.3720522 0.3806583 0.3942487 0.4294840 0.4346486 0.4421503 0.4484923 0.4533344 0.4616609 0.4641884 0.4844824 0.4905655 0.4915928 0.5299843 0.5412098 0.5472187 0.5654732 0.6075960 0.6684009 0.6928823 0.7630063 0.7978461 0.8465099 0.8623230 0.8722414 0.8990601 0.9186651 0.9593933 0.9617277 0.9654385 0.9816014 0.9831188 0.9927976 1.0051039 1.0240589 1.0673954 1.0866423 1.1040800 1.1290311 1.1302892 1.1467023 1.1488262 1.1495435 1.1506761 1.1589980 1.1651336 1.1676222 1.1716325 1.1798634 1.2047371 1.2214382 1.2292947 1.2432112 1.2620537 1.3180707 1.3215949 1.3337179 1.3646682 1.3855332 1.4196889 1.4392739 1.4882976 1.5173743 1.5247527 1.5629928 1.5681955 1.5808457 1.5871621 1.6142470 1.6411984 1.6679717 1.6794393 1.7188850 1.7222479 1.7292699 1.7608772 1.7673200 1.7705917 1.7923160 1.8461862 1.8734458 1.8768101 1.8863415 1.8951768 1.9131151 1.9301725 1.9361859 1.9623434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6257.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6409.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2895.947 Mflops Seclr4(Backtransform (CPU)) : 0.040 1702.057 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.36364 0.00000 257 MATRIX SIZE 1380 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3813380 -3.3812079 -3.3809478 -3.3807271 -3.3789345 -3.3783808 -3.3754459 -3.3752442 -3.3719952 -3.3717558 -3.3713567 -3.3711377 -2.0354498 -2.0354224 -2.0352759 -2.0352661 -2.0352612 -2.0351884 -2.0351855 -2.0351488 -2.0351064 -2.0350870 -2.0350288 -2.0349658 -2.0343955 -2.0343591 -2.0342791 -2.0342787 -2.0341241 -2.0340914 -2.0340700 -2.0340222 -1.4857158 -1.4817569 -0.4291811 -0.4235631 -0.4174856 -0.4109935 -0.3978170 -0.3964491 -0.2709141 -0.2539263 -0.2300012 -0.2259996 0.2022910 0.2238003 0.2302255 0.2413544 0.2860488 0.2871090 0.2953297 0.2960719 0.2963580 0.3238886 0.3243137 0.3383018 0.3462329 0.3724875 0.3805555 0.4017119 0.4269931 0.4289146 0.4364431 0.4520062 0.4535941 0.4543859 0.4546506 0.4847082 0.5023177 0.5076303 0.5426346 0.5443117 0.5472019 0.5768076 0.5856343 0.6759556 0.7024425 0.7295492 0.7734429 0.8218109 0.8522224 0.9188383 0.9291031 0.9417850 0.9708771 0.9709996 0.9843907 0.9863278 0.9878679 1.0052687 1.0218973 1.0389322 1.0423650 1.0465727 1.0989308 1.1064205 1.1243672 1.1489764 1.1506518 1.1528530 1.1531790 1.1537837 1.1575987 1.1588132 1.1675574 1.1961124 1.2054741 1.2324137 1.2331259 1.2494426 1.2581704 1.2772361 1.2869829 1.3023741 1.3102876 1.3475296 1.4365175 1.4400778 1.4764937 1.5455698 1.5490024 1.5678299 1.5763638 1.5869942 1.6040678 1.6102176 1.6254519 1.6655926 1.6882286 1.7205967 1.7294413 1.7327901 1.7397780 1.7493052 1.7600056 1.7688056 1.8703118 1.8739224 1.8885277 1.9031473 1.9267902 1.9304399 1.9560863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1388 allocate HS 14.7 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1388 128 allocate hpanel 1.4 MB dimensions 1388 128 allocate spanelus 1.4 MB dimensions 1388 128 allocate slen 1.4 MB dimensions 1388 128 allocate x2 1.4 MB dimensions 1388 128 allocate legendre 17.6 MB dimensions 1388 13 128 allocate al,bl (row) 0.5 MB dimensions 1388 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1388 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1388 4 allocate phsc 0.0 MB dimensions 1388 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6366.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6366.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.050 1367.846 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.45455 0.00000 258 MATRIX SIZE 1388 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3811217 -3.3810339 -3.3805474 -3.3799558 -3.3797239 -3.3791507 -3.3753783 -3.3753093 -3.3719167 -3.3718342 -3.3712866 -3.3712111 -2.0354272 -2.0354239 -2.0352693 -2.0352682 -2.0352571 -2.0352325 -2.0351771 -2.0351691 -2.0351618 -2.0351058 -2.0350126 -2.0349565 -2.0343859 -2.0343807 -2.0342900 -2.0342846 -2.0341355 -2.0341225 -2.0340600 -2.0340351 -1.4844056 -1.4830492 -0.4253878 -0.4192752 -0.4142865 -0.4107506 -0.4053577 -0.4035478 -0.2675251 -0.2619498 -0.2250828 -0.2238401 0.2149669 0.2239106 0.2454204 0.2557077 0.2697547 0.2715312 0.2906394 0.2938599 0.3021361 0.3112826 0.3256849 0.3309683 0.3547602 0.3636642 0.3935921 0.4100892 0.4105684 0.4197951 0.4407816 0.4470822 0.4509559 0.4510707 0.4655315 0.4760777 0.5236454 0.5276194 0.5425581 0.5460129 0.5468780 0.5485487 0.6123965 0.6446737 0.7209108 0.7402275 0.7403946 0.7806388 0.8827827 0.9191276 0.9682230 0.9705437 0.9744398 0.9895864 0.9897984 0.9902852 0.9996703 1.0119024 1.0152180 1.0162860 1.0572346 1.0632685 1.0722271 1.0862277 1.1166436 1.1224498 1.1268288 1.1324801 1.1505656 1.1528765 1.1582820 1.1630091 1.1895713 1.2018405 1.2230589 1.2356765 1.2431932 1.2552396 1.2563184 1.2673616 1.2679735 1.2722146 1.2806768 1.3043964 1.4486012 1.4619170 1.4743280 1.5127321 1.5763640 1.5831288 1.5902088 1.5915687 1.6081228 1.6081709 1.6397810 1.6705403 1.6761114 1.6992244 1.7225561 1.7354739 1.7365428 1.7425581 1.7576856 1.7669043 1.8805370 1.8882354 1.8939534 1.8946514 1.9161219 1.9237207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 258 ===> TOTAL CPU TIME: 3.1 (INIT = 0.1 + K-POINTS = 3.0) > SUM OF WALL CLOCK TIMES: 6.3 (INIT = 0.3 + K-POINTS = 6.0) Maximum WALL clock time: 858.227180957794 Maximum CPU time: 821.850000000000